N'-benzyl-N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-ethylbutanediamide;butanediamide;N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-(4-phenylbutan-2-yl)butanediamide

C55H80N8O6S2 — CID 158815216

IUPACN'-benzyl-N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-ethylbutanediamide;butanediamide;N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-(4-phenylbutan-2-yl)butanediamide
SMILESCC(CCc1ccccc1)NC(=O)CCC(=O)NC1CCC(c2cccs2)(N(C)C)CC1.CCN(Cc1ccccc1)C(=O)CCC(=O)NC1CCC(c2cccs2)(N(C)C)CC1.NC(=O)CCC(N)=O
InChIInChI=1S/C26H37N3O2S.C25H35N3O2S.C4H8N2O2/c1-20(11-12-21-8-5-4-6-9-21)27-24(30)13-14-25(31)28-22-15-17-26(18-16-22,29(2)3)23-10-7-19-32-23;1-4-28(19-20-9-6-5-7-10-20)24(30)13-12-23(29)26-21-14-16-25(17-15-21,27(2)3)22-11-8-18-31-22;5-3(7)1-2-4(6)8/h4-10,19-20,22H,11-18H2,1-3H3,(H,27,30)(H,28,31);5-11,18,21H,4,12-17,19H2,1-3H3,(H,26,29);1-2H2,(H2,5,7)(H2,6,8)
InChIKeyIVEJSFCZLAOKMX-UHFFFAOYSA-N
MW1013.43 g/mol
LogP7.61
Rot. Bonds22

About N'-benzyl-N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-ethylbutanediamide;butanediamide;N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-(4-phenylbutan-2-yl)butanediamide

N'-benzyl-N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-ethylbutanediamide;butanediamide;N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-(4-phenylbutan-2-yl)butanediamide (PubChem CID 158815216) has the molecular formula C55H80N8O6S2 and a molecular weight of 1013.43 g/mol. Its IUPAC name is N'-benzyl-N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-ethylbutanediamide;butanediamide;N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-(4-phenylbutan-2-yl)butanediamide.

Molecular Properties

Compound NameN'-benzyl-N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-ethylbutanediamide;butanediamide;N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-(4-phenylbutan-2-yl)butanediamide
PubChem CID158815216
Molecular FormulaC55H80N8O6S2
Molecular Weight1013.43 g/mol
Exact Mass1012.56
IUPAC NameN'-benzyl-N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-ethylbutanediamide;butanediamide;N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-(4-phenylbutan-2-yl)butanediamide
SMILESCC(CCc1ccccc1)NC(=O)CCC(=O)NC1CCC(c2cccs2)(N(C)C)CC1.CCN(Cc1ccccc1)C(=O)CCC(=O)NC1CCC(c2cccs2)(N(C)C)CC1.NC(=O)CCC(N)=O
InChIInChI=1S/C26H37N3O2S.C25H35N3O2S.C4H8N2O2/c1-20(11-12-21-8-5-4-6-9-21)27-24(30)13-14-25(31)28-22-15-17-26(18-16-22,29(2)3)23-10-7-19-32-23;1-4-28(19-20-9-6-5-7-10-20)24(30)13-12-23(29)26-21-14-16-25(17-15-21,27(2)3)22-11-8-18-31-22;5-3(7)1-2-4(6)8/h4-10,19-20,22H,11-18H2,1-3H3,(H,27,30)(H,28,31);5-11,18,21H,4,12-17,19H2,1-3H3,(H,26,29);1-2H2,(H2,5,7)(H2,6,8)
InChIKeyIVEJSFCZLAOKMX-UHFFFAOYSA-N
XLogP7.61
TPSA200.27 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.43
LogP ≤ 57.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze N'-benzyl-N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-ethylbutanediamide;butanediamide;N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-(4-phenylbutan-2-yl)butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-ethylbutanediamide;butanediamide;N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-(4-phenylbutan-2-yl)butanediamide?
The IUPAC name of N'-benzyl-N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-ethylbutanediamide;butanediamide;N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-(4-phenylbutan-2-yl)butanediamide (CID 158815216) is N'-benzyl-N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-ethylbutanediamide;butanediamide;N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-(4-phenylbutan-2-yl)butanediamide.
What is the SMILES notation for N'-benzyl-N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-ethylbutanediamide;butanediamide;N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-(4-phenylbutan-2-yl)butanediamide?
The canonical SMILES for N'-benzyl-N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-ethylbutanediamide;butanediamide;N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-(4-phenylbutan-2-yl)butanediamide is CC(CCc1ccccc1)NC(=O)CCC(=O)NC1CCC(c2cccs2)(N(C)C)CC1.CCN(Cc1ccccc1)C(=O)CCC(=O)NC1CCC(c2cccs2)(N(C)C)CC1.NC(=O)CCC(N)=O.
What is the InChIKey of N'-benzyl-N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-ethylbutanediamide;butanediamide;N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-(4-phenylbutan-2-yl)butanediamide?
The InChIKey is IVEJSFCZLAOKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O2S.C25H35N3O2S.C4H8N2O2/c1-20(11-12-21-8-5-4-6-9-21)27-24(30)13-14-25(31)28-22-15-17-26(18-16-22,29(2)3)23-10-7-19-32-23;1-4-28(19-20-9-6-5-7-10-20)24(30)13-12-23(29)26-21-14-16-25(17-15-21,27(2)3)22-11-8-18-31-22;5-3(7)1-2-4(6)8/h4-10,19-20,22H,11-18H2,1-3H3,(H,27,30)(H,28,31);5-11,18,21H,4,12-17,19H2,1-3H3,(H,26,29);1-2H2,(H2,5,7)(H2,6,8).
What are the key properties of N'-benzyl-N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-ethylbutanediamide;butanediamide;N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-(4-phenylbutan-2-yl)butanediamide?
N'-benzyl-N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-ethylbutanediamide;butanediamide;N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-(4-phenylbutan-2-yl)butanediamide has a molecular weight of 1013.43 g/mol, XLogP of 7.61, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-ethylbutanediamide;butanediamide;N-[4-(dimethylamino)-4-thiophen-2-ylcyclohexyl]-N'-(4-phenylbutan-2-yl)butanediamide is sourced from PubChem (CID 158815216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).