2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide

C25H31ClN2O3 — CID 86810113

IUPAC2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCCCC2)N(Cc2ccccc2)C(=O)CCl)cc1
InChIInChI=1S/C25H31ClN2O3/c1-31-22-15-13-20(14-16-22)24(25(30)27-21-11-7-2-3-8-12-21)28(23(29)17-26)18-19-9-5-4-6-10-19/h4-6,9-10,13-16,21,24H,2-3,7-8,11-12,17-18H2,1H3,(H,27,30)
InChIKeySWGYLHKTBMYBQC-UHFFFAOYSA-N
MW442.99 g/mol
LogP4.84
Rot. Bonds8

About 2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide

2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide (PubChem CID 86810113) has the molecular formula C25H31ClN2O3 and a molecular weight of 442.99 g/mol. Its IUPAC name is 2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide
PubChem CID86810113
Molecular FormulaC25H31ClN2O3
Molecular Weight442.99 g/mol
Exact Mass442.20
IUPAC Name2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCCCC2)N(Cc2ccccc2)C(=O)CCl)cc1
InChIInChI=1S/C25H31ClN2O3/c1-31-22-15-13-20(14-16-22)24(25(30)27-21-11-7-2-3-8-12-21)28(23(29)17-26)18-19-9-5-4-6-10-19/h4-6,9-10,13-16,21,24H,2-3,7-8,11-12,17-18H2,1H3,(H,27,30)
InChIKeySWGYLHKTBMYBQC-UHFFFAOYSA-N
XLogP4.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809790
2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide
CID 86810164
2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 4688312
2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 86809840
2-[benzyl(methyl)amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
CID 122174537
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 3441708
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809795
2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 4050473
N-[2-[benzyl-[(1R)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 40836398
(2R)-N-cyclohexyl-2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 1167840
2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809784
2-[(2-chloroacetyl)-cyclopropylamino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
CID 3540354

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide (CID 86810113) is 2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide is COc1ccc(C(C(=O)NC2CCCCCC2)N(Cc2ccccc2)C(=O)CCl)cc1.
What is the InChIKey of 2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide?
The InChIKey is SWGYLHKTBMYBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O3/c1-31-22-15-13-20(14-16-22)24(25(30)27-21-11-7-2-3-8-12-21)28(23(29)17-26)18-19-9-5-4-6-10-19/h4-6,9-10,13-16,21,24H,2-3,7-8,11-12,17-18H2,1H3,(H,27,30).
What are the key properties of 2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide?
2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide has a molecular weight of 442.99 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 86810113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).