2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide

C22H31ClN2O4 — CID 86809784

IUPAC2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(CC2CCCO2)C(=O)CCl)cc1
InChIInChI=1S/C22H31ClN2O4/c1-28-18-11-9-16(10-12-18)21(22(27)24-17-6-3-2-4-7-17)25(20(26)14-23)15-19-8-5-13-29-19/h9-12,17,19,21H,2-8,13-15H2,1H3,(H,24,27)
InChIKeyKGTZWNZKQIQARL-UHFFFAOYSA-N
MW422.95 g/mol
LogP3.43
Rot. Bonds8

About 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide

2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide (PubChem CID 86809784) has the molecular formula C22H31ClN2O4 and a molecular weight of 422.95 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
PubChem CID86809784
Molecular FormulaC22H31ClN2O4
Molecular Weight422.95 g/mol
Exact Mass422.20
IUPAC Name2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(CC2CCCO2)C(=O)CCl)cc1
InChIInChI=1S/C22H31ClN2O4/c1-28-18-11-9-16(10-12-18)21(22(27)24-17-6-3-2-4-7-17)25(20(26)14-23)15-19-8-5-13-29-19/h9-12,17,19,21H,2-8,13-15H2,1H3,(H,24,27)
InChIKeyKGTZWNZKQIQARL-UHFFFAOYSA-N
XLogP3.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.95
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide
CID 86810113
(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
CID 1142906
2-[(2-chloroacetyl)-cyclopropylamino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
CID 3540354
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809795
N-cyclohexyl-N'-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-N'-propan-2-yloxamide
CID 25412994
(2R)-N-cyclohexyl-2-[[2-[(4-methoxyphenyl)sulfonylamino]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]butanamide
CID 40624650
2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 86809840
N-cyclopentyl-2-(4-methylphenyl)-2-[oxolan-2-ylmethyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3202887
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 3441708
(2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 51439690

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide (CID 86809784) is 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide is COc1ccc(C(C(=O)NC2CCCCC2)N(CC2CCCO2)C(=O)CCl)cc1.
What is the InChIKey of 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?
The InChIKey is KGTZWNZKQIQARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O4/c1-28-18-11-9-16(10-12-18)21(22(27)24-17-6-3-2-4-7-17)25(20(26)14-23)15-19-8-5-13-29-19/h9-12,17,19,21H,2-8,13-15H2,1H3,(H,24,27).
What are the key properties of 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?
2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide has a molecular weight of 422.95 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 86809784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).