(2S)-2-(3-bromophenyl)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexylacetamide

C26H32BrClN2O4 — CID 98364369

IUPAC(2S)-2-(3-bromophenyl)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexylacetamide
SMILESCOc1ccc(CCN(C(=O)CCl)[C@H](C(=O)NC2CCCCC2)c2cccc(Br)c2)cc1OC
InChIInChI=1S/C26H32BrClN2O4/c1-33-22-12-11-18(15-23(22)34-2)13-14-30(24(31)17-28)25(19-7-6-8-20(27)16-19)26(32)29-21-9-4-3-5-10-21/h6-8,11-12,15-16,21,25H,3-5,9-10,13-14,17H2,1-2H3,(H,29,32)/t25-/m0/s1
InChIKeyJWWMPTDCZICOQE-VWLOTQADSA-N
MW551.91 g/mol
LogP5.27
Rot. Bonds10

About (2S)-2-(3-bromophenyl)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexylacetamide

(2S)-2-(3-bromophenyl)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexylacetamide (PubChem CID 98364369) has the molecular formula C26H32BrClN2O4 and a molecular weight of 551.91 g/mol. Its IUPAC name is (2S)-2-(3-bromophenyl)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexylacetamide.

Molecular Properties

Compound Name(2S)-2-(3-bromophenyl)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexylacetamide
PubChem CID98364369
Molecular FormulaC26H32BrClN2O4
Molecular Weight551.91 g/mol
Exact Mass550.12
IUPAC Name(2S)-2-(3-bromophenyl)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexylacetamide
SMILESCOc1ccc(CCN(C(=O)CCl)[C@H](C(=O)NC2CCCCC2)c2cccc(Br)c2)cc1OC
InChIInChI=1S/C26H32BrClN2O4/c1-33-22-12-11-18(15-23(22)34-2)13-14-30(24(31)17-28)25(19-7-6-8-20(27)16-19)26(32)29-21-9-4-3-5-10-21/h6-8,11-12,15-16,21,25H,3-5,9-10,13-14,17H2,1-2H3,(H,29,32)/t25-/m0/s1
InChIKeyJWWMPTDCZICOQE-VWLOTQADSA-N
XLogP5.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.91
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 86810155
(2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 98364235
(2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 98364266
2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
CID 86810073
(2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 98364157
N-[(1S)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 40965198
2-[(2-chloroacetyl)-[2-(cyclohexen-1-yl)ethyl]amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 86809934
2-[(2-chloroacetyl)-propylamino]-N-cyclohexyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 86809909
N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 3191414
2-[butyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 86810096
2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 4050473
2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 86810008

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromophenyl)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexylacetamide?
The IUPAC name of (2S)-2-(3-bromophenyl)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexylacetamide (CID 98364369) is (2S)-2-(3-bromophenyl)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexylacetamide.
What is the SMILES notation for (2S)-2-(3-bromophenyl)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexylacetamide?
The canonical SMILES for (2S)-2-(3-bromophenyl)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexylacetamide is COc1ccc(CCN(C(=O)CCl)[C@H](C(=O)NC2CCCCC2)c2cccc(Br)c2)cc1OC.
What is the InChIKey of (2S)-2-(3-bromophenyl)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexylacetamide?
The InChIKey is JWWMPTDCZICOQE-VWLOTQADSA-N. The full InChI is InChI=1S/C26H32BrClN2O4/c1-33-22-12-11-18(15-23(22)34-2)13-14-30(24(31)17-28)25(19-7-6-8-20(27)16-19)26(32)29-21-9-4-3-5-10-21/h6-8,11-12,15-16,21,25H,3-5,9-10,13-14,17H2,1-2H3,(H,29,32)/t25-/m0/s1.
What are the key properties of (2S)-2-(3-bromophenyl)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexylacetamide?
(2S)-2-(3-bromophenyl)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexylacetamide has a molecular weight of 551.91 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromophenyl)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexylacetamide is sourced from PubChem (CID 98364369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).