N-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide

C26H31ClN2O2 — CID 133237584

IUPACN-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide
SMILESCCC(=O)N(Cc1ccc(Cl)cc1)C(C(=O)NCCC1=CCCCC1)c1ccccc1
InChIInChI=1S/C26H31ClN2O2/c1-2-24(30)29(19-21-13-15-23(27)16-14-21)25(22-11-7-4-8-12-22)26(31)28-18-17-20-9-5-3-6-10-20/h4,7-9,11-16,25H,2-3,5-6,10,17-19H2,1H3,(H,28,31)
InChIKeyBDLFYMJFMYZZHN-UHFFFAOYSA-N
MW439.00 g/mol
LogP5.83
Rot. Bonds9

About N-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide

N-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide (PubChem CID 133237584) has the molecular formula C26H31ClN2O2 and a molecular weight of 439.00 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide
PubChem CID133237584
Molecular FormulaC26H31ClN2O2
Molecular Weight439.00 g/mol
Exact Mass438.21
IUPAC NameN-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide
SMILESCCC(=O)N(Cc1ccc(Cl)cc1)C(C(=O)NCCC1=CCCCC1)c1ccccc1
InChIInChI=1S/C26H31ClN2O2/c1-2-24(30)29(19-21-13-15-23(27)16-14-21)25(22-11-7-4-8-12-22)26(31)28-18-17-20-9-5-3-6-10-20/h4,7-9,11-16,25H,2-3,5-6,10,17-19H2,1H3,(H,28,31)
InChIKeyBDLFYMJFMYZZHN-UHFFFAOYSA-N
XLogP5.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.00
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide
CID 133236897
N-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 133237400
N-[(4-chlorophenyl)methyl]-N-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133214561
2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
CID 133214619
N-[(4-chlorophenyl)methyl]-N-[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl]propanamide
CID 133237587
N-[(4-chlorophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl]propanamide
CID 133237597
(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-2-phenylacetamide
CID 125047002
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-chlorophenyl)methyl]propanamide
CID 133237603
N-[2-(cyclohexen-1-yl)ethyl]-2-phenylpropanamide
CID 71304909
N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-2-phenylacetamide
CID 133237738
2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 133148738
2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-methyl-2-phenylacetamide
CID 133237735

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide (CID 133237584) is N-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide is CCC(=O)N(Cc1ccc(Cl)cc1)C(C(=O)NCCC1=CCCCC1)c1ccccc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide?
The InChIKey is BDLFYMJFMYZZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O2/c1-2-24(30)29(19-21-13-15-23(27)16-14-21)25(22-11-7-4-8-12-22)26(31)28-18-17-20-9-5-3-6-10-20/h4,7-9,11-16,25H,2-3,5-6,10,17-19H2,1H3,(H,28,31).
What are the key properties of N-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide?
N-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide has a molecular weight of 439.00 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide is sourced from PubChem (CID 133237584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).