N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide

C32H37ClN2O3 — CID 100593113

IUPACN-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
SMILESO=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1
InChIInChI=1S/C32H37ClN2O3/c33-29-20-11-10-15-26(29)24-35(31(36)21-12-22-38-28-18-8-3-9-19-28)30(23-25-13-4-1-5-14-25)32(37)34-27-16-6-2-7-17-27/h1,3-5,8-11,13-15,18-20,27,30H,2,6-7,12,16-17,21-24H2,(H,34,37)/t30-/m1/s1
InChIKeyPIQAFTVPVJEWFJ-SSEXGKCCSA-N
MW533.11 g/mol
LogP6.59
Rot. Bonds12

About N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide

N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide (PubChem CID 100593113) has the molecular formula C32H37ClN2O3 and a molecular weight of 533.11 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
PubChem CID100593113
Molecular FormulaC32H37ClN2O3
Molecular Weight533.11 g/mol
Exact Mass532.25
IUPAC NameN-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
SMILESO=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1
InChIInChI=1S/C32H37ClN2O3/c33-29-20-11-10-15-26(29)24-35(31(36)21-12-22-38-28-18-8-3-9-19-28)30(23-25-13-4-1-5-14-25)32(37)34-27-16-6-2-7-17-27/h1,3-5,8-11,13-15,18-20,27,30H,2,6-7,12,16-17,21-24H2,(H,34,37)/t30-/m1/s1
InChIKeyPIQAFTVPVJEWFJ-SSEXGKCCSA-N
XLogP6.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.11
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 133247649
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 100661458
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide
CID 100579109
2-[(2-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247502
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 100653948
4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 133252357
(2S)-2-[(2-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100594261
2-[(2-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247793
2-[(2-chlorophenyl)methyl-propanoylamino]-N-cyclohexyl-3-phenylpropanamide
CID 133177214
4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide
CID 133254022
2-[(2-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247520
N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
CID 133249689

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide (CID 100593113) is N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide is O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide?
The InChIKey is PIQAFTVPVJEWFJ-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H37ClN2O3/c33-29-20-11-10-15-26(29)24-35(31(36)21-12-22-38-28-18-8-3-9-19-28)30(23-25-13-4-1-5-14-25)32(37)34-27-16-6-2-7-17-27/h1,3-5,8-11,13-15,18-20,27,30H,2,6-7,12,16-17,21-24H2,(H,34,37)/t30-/m1/s1.
What are the key properties of N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide?
N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide has a molecular weight of 533.11 g/mol, XLogP of 6.59, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide is sourced from PubChem (CID 100593113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).