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Chemical ID: 6016666

CC(C)CN(CC(=O)N(Cc1ccccc1)Cc2ccco2)C(=O)c3ccc(c(c3)[N+](=O)[O-])Cl

Chemical ID:

6016666

Name [?]:

N-[(benzyl-(2-furylmethyl)carbamoyl)methyl]-4-chloro-N-isobutyl-3-nitro-benzamide

SMILES [?]:

CC(C)CN(CC(=O)N(Cc1ccccc1)Cc2ccco2)C(=O)c3ccc(c(c3)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C25H26ClN3O5/c1-18(2)14-28(25(31)20-10-11-22(26)23(13-20)29(32)33)17-24(30)27(16-21-9-6-12-34-21)15-19-7-4-3-5-8-19/h3-13,18H,14-17H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,14,13,15,20,12,16,19,26,27,21,30,4,10,17,6,2,11,25,18,28,29,7,23,34,9,5,31,8,24,32,33,22/E:(1,2)(4,5)(7,8)(32,33)/CRV:29.5/rA:34nCCCCNCCONCCCCCCCCCCCCOCOCCCCCCN+OO-Cl/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;d18;s19;d20;s18s21;s5;d23;s23;s25;d26;s27;d28;d25s29;s29;d31;s31;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₆ClN₃O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	7.09889
Area:	689.057
Solvation:	-10.1275
Coulombic:	-52.2749

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	483.944
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	4.47
LogP (Chemaxon):	4.55

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value