2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide

C25H31ClN2O3 — CID 86809836

IUPAC2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
SMILESCOc1cccc(CN(C(=O)CCl)C(C(=O)NC2CCCCC2)c2ccccc2C)c1
InChIInChI=1S/C25H31ClN2O3/c1-18-9-6-7-14-22(18)24(25(30)27-20-11-4-3-5-12-20)28(23(29)16-26)17-19-10-8-13-21(15-19)31-2/h6-10,13-15,20,24H,3-5,11-12,16-17H2,1-2H3,(H,27,30)
InChIKeyPQXBFQYEPQRMIK-UHFFFAOYSA-N
MW442.99 g/mol
LogP4.76
Rot. Bonds8

About 2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide

2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide (PubChem CID 86809836) has the molecular formula C25H31ClN2O3 and a molecular weight of 442.99 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
PubChem CID86809836
Molecular FormulaC25H31ClN2O3
Molecular Weight442.99 g/mol
Exact Mass442.20
IUPAC Name2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
SMILESCOc1cccc(CN(C(=O)CCl)C(C(=O)NC2CCCCC2)c2ccccc2C)c1
InChIInChI=1S/C25H31ClN2O3/c1-18-9-6-7-14-22(18)24(25(30)27-20-11-4-3-5-12-20)28(23(29)16-26)17-19-10-8-13-21(15-19)31-2/h6-10,13-15,20,24H,3-5,11-12,16-17H2,1-2H3,(H,27,30)
InChIKeyPQXBFQYEPQRMIK-UHFFFAOYSA-N
XLogP4.76
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 ≤ 54.76
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-(2-methylphenyl)acetamide
CID 86809840
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 3441708
2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 4086572
2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 4050473
2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide
CID 86810113
(2S)-2-[(2-chloroacetyl)-(furan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 51393782
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]propanamide
CID 132610225
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809977
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-propanoylamino]propanamide
CID 100511579
2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809790
2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 86809846
(2R)-N-cyclohexyl-2-(2,3-dimethoxyphenyl)-2-[[2-(1H-indol-3-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]acetamide
CID 98097762

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide?
The IUPAC name of 2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide (CID 86809836) is 2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide is COc1cccc(CN(C(=O)CCl)C(C(=O)NC2CCCCC2)c2ccccc2C)c1.
What is the InChIKey of 2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide?
The InChIKey is PQXBFQYEPQRMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O3/c1-18-9-6-7-14-22(18)24(25(30)27-20-11-4-3-5-12-20)28(23(29)16-26)17-19-10-8-13-21(15-19)31-2/h6-10,13-15,20,24H,3-5,11-12,16-17H2,1-2H3,(H,27,30).
What are the key properties of 2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide?
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide has a molecular weight of 442.99 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 86809836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).