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

C27H38N2O4S — CID 3396706

IUPACN-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)cyclopentanecarboxamide
SMILESCOc1ccc(CCN(Cc2cccs2)C(=O)CN(CC(C)C)C(=O)C2CCCC2)cc1OC
InChIInChI=1S/C27H38N2O4S/c1-20(2)17-29(27(31)22-8-5-6-9-22)19-26(30)28(18-23-10-7-15-34-23)14-13-21-11-12-24(32-3)25(16-21)33-4/h7,10-12,15-16,20,22H,5-6,8-9,13-14,17-19H2,1-4H3
InChIKeyGGFHZMNZJSPEIQ-UHFFFAOYSA-N
MW486.68 g/mol
LogP5.01
Rot. Bonds12

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

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)cyclopentanecarboxamide (PubChem CID 3396706) 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-(2-methylpropyl)cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)cyclopentanecarboxamide
PubChem CID3396706
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-(2-methylpropyl)cyclopentanecarboxamide
SMILESCOc1ccc(CCN(Cc2cccs2)C(=O)CN(CC(C)C)C(=O)C2CCCC2)cc1OC
InChIInChI=1S/C27H38N2O4S/c1-20(2)17-29(27(31)22-8-5-6-9-22)19-26(30)28(18-23-10-7-15-34-23)14-13-21-11-12-24(32-3)25(16-21)33-4/h7,10-12,15-16,20,22H,5-6,8-9,13-14,17-19H2,1-4H3
InChIKeyGGFHZMNZJSPEIQ-UHFFFAOYSA-N
XLogP5.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 55.01
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-propan-2-ylcyclohexanecarboxamide
CID 4037485
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-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide
CID 3561496
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methylpropanamide
CID 4308638
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5136069
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]propanamide
CID 3505750
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,3-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3984326
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4265221
2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3974835
3-cyclopentyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)propanamide
CID 5021493
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,2-diphenylacetamide
CID 3574890
N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-fluorobenzamide
CID 3682572

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)cyclopentanecarboxamide?
The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)cyclopentanecarboxamide (CID 3396706) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)cyclopentanecarboxamide.
What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)cyclopentanecarboxamide?
The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)cyclopentanecarboxamide is COc1ccc(CCN(Cc2cccs2)C(=O)CN(CC(C)C)C(=O)C2CCCC2)cc1OC.
What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)cyclopentanecarboxamide?
The InChIKey is GGFHZMNZJSPEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4S/c1-20(2)17-29(27(31)22-8-5-6-9-22)19-26(30)28(18-23-10-7-15-34-23)14-13-21-11-12-24(32-3)25(16-21)33-4/h7,10-12,15-16,20,22H,5-6,8-9,13-14,17-19H2,1-4H3.
What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)cyclopentanecarboxamide?
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)cyclopentanecarboxamide has a molecular weight of 486.68 g/mol, XLogP of 5.01, 12 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-(2-methylpropyl)cyclopentanecarboxamide is sourced from PubChem (CID 3396706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).