N-[(4-chlorophenyl)methyl]-N-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]butanamide

C28H35ClN2O2 — CID 133214561

IUPACN-[(4-chlorophenyl)methyl]-N-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCCCC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C28H35ClN2O2/c1-2-9-27(32)31(21-24-14-16-25(29)17-15-24)26(20-23-12-7-4-8-13-23)28(33)30-19-18-22-10-5-3-6-11-22/h4,7-8,10,12-17,26H,2-3,5-6,9,11,18-21H2,1H3,(H,30,33)
InChIKeyDJBICCISHXNHKW-UHFFFAOYSA-N
MW467.05 g/mol
LogP6.09
Rot. Bonds11

About N-[(4-chlorophenyl)methyl]-N-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]butanamide

N-[(4-chlorophenyl)methyl]-N-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 133214561) has the molecular formula C28H35ClN2O2 and a molecular weight of 467.05 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]butanamide
PubChem CID133214561
Molecular FormulaC28H35ClN2O2
Molecular Weight467.05 g/mol
Exact Mass466.24
IUPAC NameN-[(4-chlorophenyl)methyl]-N-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCCCC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C28H35ClN2O2/c1-2-9-27(32)31(21-24-14-16-25(29)17-15-24)26(20-23-12-7-4-8-13-23)28(33)30-19-18-22-10-5-3-6-11-22/h4,7-8,10,12-17,26H,2-3,5-6,9,11,18-21H2,1H3,(H,30,33)
InChIKeyDJBICCISHXNHKW-UHFFFAOYSA-N
XLogP6.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.05
LogP ≤ 56.09
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-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
CID 133214619
2-[benzyl-(2-phenoxyacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
CID 133214188
N-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]propanamide
CID 133237584
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide
CID 133262887
2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
CID 133213849
2-[(4-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenyl-N-propylpropanamide
CID 132618944
N-benzyl-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100741860
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100640258
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide
CID 133214579
2-[(4-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 133214649
2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152610
(2R)-N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100638015

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]butanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]butanamide (CID 133214561) is N-[(4-chlorophenyl)methyl]-N-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]butanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]butanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]butanamide is CCCC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NCCC1=CCCCC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]butanamide?
The InChIKey is DJBICCISHXNHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O2/c1-2-9-27(32)31(21-24-14-16-25(29)17-15-24)26(20-23-12-7-4-8-13-23)28(33)30-19-18-22-10-5-3-6-11-22/h4,7-8,10,12-17,26H,2-3,5-6,9,11,18-21H2,1H3,(H,30,33).
What are the key properties of N-[(4-chlorophenyl)methyl]-N-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]butanamide?
N-[(4-chlorophenyl)methyl]-N-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 467.05 g/mol, XLogP of 6.09, 11 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-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 133214561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).