N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide

C27H38N2O4S — CID 4037485

IUPACN-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide
SMILESCOc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)C2CCCCC2)C(C)C)cc1OC
InChIInChI=1S/C27H38N2O4S/c1-20(2)29(27(31)22-9-6-5-7-10-22)19-26(30)28(18-23-11-8-16-34-23)15-14-21-12-13-24(32-3)25(17-21)33-4/h8,11-13,16-17,20,22H,5-7,9-10,14-15,18-19H2,1-4H3
InChIKeyKBIROGYAJOZWON-UHFFFAOYSA-N
MW486.68 g/mol
LogP5.15
Rot. Bonds11

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide (PubChem CID 4037485) has the molecular formula C27H38N2O4S and a molecular weight of 486.68 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide
PubChem CID4037485
Molecular FormulaC27H38N2O4S
Molecular Weight486.68 g/mol
Exact Mass486.26
IUPAC NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide
SMILESCOc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)C2CCCCC2)C(C)C)cc1OC
InChIInChI=1S/C27H38N2O4S/c1-20(2)29(27(31)22-9-6-5-7-10-22)19-26(30)28(18-23-11-8-16-34-23)15-14-21-12-13-24(32-3)25(17-21)33-4/h8,11-13,16-17,20,22H,5-7,9-10,14-15,18-19H2,1-4H3
InChIKeyKBIROGYAJOZWON-UHFFFAOYSA-N
XLogP5.15
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)cyclopentanecarboxamide
CID 3396706
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]cyclopropanecarboxamide
CID 4032294
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylpentanamide
CID 4021860
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methylpropanamide
CID 4308638
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide
CID 4210246
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide
CID 1059581
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]propanamide
CID 3505750
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-yl-3,5-bis(trifluoromethyl)benzamide
CID 4010652
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methylphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3608497
N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-fluorobenzamide
CID 3682572
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5020779
N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxybenzamide
CID 3362120

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide?
The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide (CID 4037485) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide.
What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide?
The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide is COc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)C2CCCCC2)C(C)C)cc1OC.
What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide?
The InChIKey is KBIROGYAJOZWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4S/c1-20(2)29(27(31)22-9-6-5-7-10-22)19-26(30)28(18-23-11-8-16-34-23)15-14-21-12-13-24(32-3)25(17-21)33-4/h8,11-13,16-17,20,22H,5-7,9-10,14-15,18-19H2,1-4H3.
What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide?
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide has a molecular weight of 486.68 g/mol, XLogP of 5.15, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide is sourced from PubChem (CID 4037485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).