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

C22H31ClN2O3 — CID 86809846

IUPAC2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
SMILESCc1ccccc1C(C(=O)NC1CCCCC1)N(CC1CCCO1)C(=O)CCl
InChIInChI=1S/C22H31ClN2O3/c1-16-8-5-6-12-19(16)21(22(27)24-17-9-3-2-4-10-17)25(20(26)14-23)15-18-11-7-13-28-18/h5-6,8,12,17-18,21H,2-4,7,9-11,13-15H2,1H3,(H,24,27)
InChIKeyXPYJRXISECXVPD-UHFFFAOYSA-N
MW406.95 g/mol
LogP3.73
Rot. Bonds7

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

2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide (PubChem CID 86809846) has the molecular formula C22H31ClN2O3 and a molecular weight of 406.95 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
PubChem CID86809846
Molecular FormulaC22H31ClN2O3
Molecular Weight406.95 g/mol
Exact Mass406.20
IUPAC Name2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
SMILESCc1ccccc1C(C(=O)NC1CCCCC1)N(CC1CCCO1)C(=O)CCl
InChIInChI=1S/C22H31ClN2O3/c1-16-8-5-6-12-19(16)21(22(27)24-17-9-3-2-4-10-17)25(20(26)14-23)15-18-11-7-13-28-18/h5-6,8,12,17-18,21H,2-4,7,9-11,13-15H2,1H3,(H,24,27)
InChIKeyXPYJRXISECXVPD-UHFFFAOYSA-N
XLogP3.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 53.73
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-methylphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 4086572
2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809784
(2S)-2-[(2-chloroacetyl)-(furan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 51393782
N'-[(1S)-2-(cyclopentylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-[[(2S)-oxolan-2-yl]methyl]butanediamide
CID 40624751
2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 86809840
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 86809836
2-[(2-chloroacetyl)-penta-1,3-dien-3-ylamino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 123415010
N-benzyl-N'-cyclohexyl-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2,2-dimethylpropanediamide
CID 154926643
N-cyclopentyl-2-(4-methylphenyl)-2-[oxolan-2-ylmethyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3202887
N-cyclohexyl-N'-[1-(2-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N'-(oxolan-2-ylmethyl)oxamide
CID 3220020
2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide
CID 3197901
2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide
CID 4642384

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide?
The IUPAC name of 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide (CID 86809846) is 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide is Cc1ccccc1C(C(=O)NC1CCCCC1)N(CC1CCCO1)C(=O)CCl.
What is the InChIKey of 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide?
The InChIKey is XPYJRXISECXVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O3/c1-16-8-5-6-12-19(16)21(22(27)24-17-9-3-2-4-10-17)25(20(26)14-23)15-18-11-7-13-28-18/h5-6,8,12,17-18,21H,2-4,7,9-11,13-15H2,1H3,(H,24,27).
What are the key properties of 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide?
2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide has a molecular weight of 406.95 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 86809846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).