2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-cyclopentylbutanamide

C27H35ClN2O3 — CID 132615589

IUPAC2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C27H35ClN2O3/c1-3-25(27(32)29-22-10-5-6-11-22)30(19-21-9-4-7-12-24(21)28)26(31)13-8-18-33-23-16-14-20(2)15-17-23/h4,7,9,12,14-17,22,25H,3,5-6,8,10-11,13,18-19H2,1-2H3,(H,29,32)
InChIKeyVRVHMGXBPKTMIM-UHFFFAOYSA-N
MW471.04 g/mol
LogP5.67
Rot. Bonds11

About 2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-cyclopentylbutanamide

2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-cyclopentylbutanamide (PubChem CID 132615589) has the molecular formula C27H35ClN2O3 and a molecular weight of 471.04 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-cyclopentylbutanamide
PubChem CID132615589
Molecular FormulaC27H35ClN2O3
Molecular Weight471.04 g/mol
Exact Mass470.23
IUPAC Name2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C27H35ClN2O3/c1-3-25(27(32)29-22-10-5-6-11-22)30(19-21-9-4-7-12-24(21)28)26(31)13-8-18-33-23-16-14-20(2)15-17-23/h4,7,9,12,14-17,22,25H,3,5-6,8,10-11,13,18-19H2,1-2H3,(H,29,32)
InChIKeyVRVHMGXBPKTMIM-UHFFFAOYSA-N
XLogP5.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.04
LogP ≤ 55.67
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
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 100586413
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 100694255
(2S)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclohexylbutanamide
CID 100549599
2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132625179
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100573855
N-[(2-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 132615822
N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
CID 100593113
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 100598727
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide
CID 100573867
(2S)-2-[(2-chlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100554810
(2R)-N-cyclohexyl-2-[4-(4-methylphenoxy)butanoyl-(2-phenylethyl)amino]butanamide
CID 100606400

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-cyclopentylbutanamide (CID 132615589) is 2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCCOc1ccc(C)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-cyclopentylbutanamide?
The InChIKey is VRVHMGXBPKTMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O3/c1-3-25(27(32)29-22-10-5-6-11-22)30(19-21-9-4-7-12-24(21)28)26(31)13-8-18-33-23-16-14-20(2)15-17-23/h4,7,9,12,14-17,22,25H,3,5-6,8,10-11,13,18-19H2,1-2H3,(H,29,32).
What are the key properties of 2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-cyclopentylbutanamide?
2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-cyclopentylbutanamide has a molecular weight of 471.04 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132615589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).