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Chemical ID: 6025529

CCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2c(ccs2)C)C(=O)C3CC3

Chemical ID:

6025529

Name [?]:

N-butyl-N-[[2-(3,4-dimethoxyphenyl)ethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]cyclopropanecarboxamide

SMILES [?]:

CCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2c(ccs2)C)C(=O)C3CC3

InChi [?]:

InChI=1/C26H36N2O4S/c1-5-6-13-28(26(30)21-8-9-21)18-25(29)27(17-24-19(2)12-15-33-24)14-11-20-7-10-22(31-3)23(16-20)32-4/h7,10,12,15-16,21H,5-6,8-9,11,13-14,17-18H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,28,21,19,2,3,13,32,33,14,11,25,4,10,26,17,22,6,24,12,31,15,16,23,7,29,9,5,8,30,20,18,27/E:(8,9)/rA:33nCCCCNCCONCCCCCCCCOCOCCCCCCSCCOCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s9;s22;d23;s24;d25;s23s26;s24;s5;d29;s29;s31;s31s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₆N₂O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.604
Area:	741.467
Solvation:	-6.93267
Coulombic:	-48.0385

Bond Count [?]

All:	35
Single:	28
Double:	7
Rotors:	15
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	472.641
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.07
LogP (Chemaxon):	3.71

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