2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide

C24H31ClN2O4S — CID 86809936

IUPAC2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
SMILESCCOc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)CCl)cc1OC
InChIInChI=1S/C24H31ClN2O4S/c1-3-31-20-12-11-17(14-21(20)30-2)23(24(29)26-18-8-5-4-6-9-18)27(22(28)15-25)16-19-10-7-13-32-19/h7,10-14,18,23H,3-6,8-9,15-16H2,1-2H3,(H,26,29)
InChIKeyXGVAOXNQOGLSBZ-UHFFFAOYSA-N
MW479.04 g/mol
LogP4.91
Rot. Bonds10

About 2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide

2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide (PubChem CID 86809936) has the molecular formula C24H31ClN2O4S and a molecular weight of 479.04 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
PubChem CID86809936
Molecular FormulaC24H31ClN2O4S
Molecular Weight479.04 g/mol
Exact Mass478.17
IUPAC Name2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
SMILESCCOc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)CCl)cc1OC
InChIInChI=1S/C24H31ClN2O4S/c1-3-31-20-12-11-17(14-21(20)30-2)23(24(29)26-18-8-5-4-6-9-18)27(22(28)15-25)16-19-10-7-13-32-19/h7,10-14,18,23H,3-6,8-9,15-16H2,1-2H3,(H,26,29)
InChIKeyXGVAOXNQOGLSBZ-UHFFFAOYSA-N
XLogP4.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.04
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809995
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1167803
(2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 98364235
2-[(2-chloroacetyl)-(furan-2-ylmethyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 86810222
N-cyclohexyl-2-(3,4-dimethoxyphenyl)-2-[[2-(1H-indol-3-yl)acetyl]-(thiophen-2-ylmethyl)amino]acetamide
CID 3190776
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1155871
2-[(2-chloroacetyl)-propylamino]-N-cyclohexyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 86809909
N-[(1R)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 25317957
N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-3,4-dimethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 25447501
2-[butyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 86810096
2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 86809934
(2R)-2-(4-chlorophenyl)-N-cyclohexyl-2-[(2-thiophen-2-ylacetyl)-(thiophen-2-ylmethyl)amino]acetamide
CID 1441603

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide?
The IUPAC name of 2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide (CID 86809936) is 2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide is CCOc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)CCl)cc1OC.
What is the InChIKey of 2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide?
The InChIKey is XGVAOXNQOGLSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O4S/c1-3-31-20-12-11-17(14-21(20)30-2)23(24(29)26-18-8-5-4-6-9-18)27(22(28)15-25)16-19-10-7-13-32-19/h7,10-14,18,23H,3-6,8-9,15-16H2,1-2H3,(H,26,29).
What are the key properties of 2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide?
2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide has a molecular weight of 479.04 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide is sourced from PubChem (CID 86809936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).