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Chemical ID: 6049828

CCCCN(Cc1ccco1)c2ccc(cc2C(=O)N3CCCCC3)NC(=O)C(C)(C)CCl

Chemical ID:

6049828

Name [?]:

N-[4-(butyl-(2-furylmethyl)amino)-3-(1-piperidylcarbonyl)phenyl]-3-chloro-2,2-dimethyl-propanamide

SMILES [?]:

CCCCN(Cc1ccco1)c2ccc(cc2C(=O)N3CCCCC3)NC(=O)C(C)(C)CCl

InChi [?]:

InChI=1/C26H36ClN3O3/c1-4-5-13-30(18-21-10-9-16-33-21)23-12-11-20(28-25(32)26(2,3)19-27)17-22(23)24(31)29-14-7-6-8-15-29/h9-12,16-17H,4-8,13-15,18-19H2,1-3H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,30,31,2,3,23,22,24,9,8,14,13,4,21,25,10,16,6,32,15,7,17,12,18,27,29,33,26,20,5,19,28,11/E:(2,3)(7,8)(14,15)/rA:33cCCCCNCCCCCOCCCCCCCONCCCCCNCOCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;s7s10;s5;s12;d13;s14;d15;d12s16;s17;d18;s18;s20;s21;s22;s23;s20s24;s15;s26;d27;s27;s29;s29;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₆ClN₃O₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	11.8743
Area:	708.242
Solvation:	-5.83171
Coulombic:	-50.3903

Bond Count [?]

All:	35
Single:	28
Double:	7
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	474.035
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.74
LogP (Chemaxon):	5.43

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

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Chemical Mix	Source	External ID	Descriptor	Value