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Chemical ID: 6014572

Cc1ccc(cc1[N+](=O)[O-])C(=O)N(CCOC)CC(=O)N(Cc2ccccc2)Cc3ccc(o3)C

Chemical ID:

6014572

Name [?]:

N-[[benzyl-[(5-methyl-2-furyl)methyl]carbamoyl]methyl]-N-(2-methoxyethyl)-4-methyl-3-nitro-benzamide

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])C(=O)N(CCOC)CC(=O)N(Cc2ccccc2)Cc3ccc(o3)C

InChi [?]:

InChI=1/C26H29N3O6/c1-19-9-11-22(15-24(19)29(32)33)26(31)27(13-14-34-3)18-25(30)28(16-21-7-5-4-6-8-21)17-23-12-10-20(2)35-23/h4-12,15H,13-14,16-18H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,35,17,26,25,27,24,28,3,32,4,31,14,15,6,22,29,18,2,33,23,5,30,7,19,11,13,21,8,20,12,9,10,16,34/E:(5,6)(7,8)(32,33)/CRV:29.5/rA:35nCCCCCCCN+OO-CONCCOCCCONCCCCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;s15;s16;s13;s18;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s21;s29;d30;s31;d32;s30s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₉N₃O₆
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	6.82717
Area:	666.944
Solvation:	-9.84643
Coulombic:	-61.7729

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	13
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	479.525
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	3.04
LogP (Chemaxon):	3.13

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value