(2R)-2-[(4-chlorophenyl)methyl-(4-phenoxybutanoyl)amino]-N-propylbutanamide

C24H31ClN2O3 — CID 100575126

IUPAC(2R)-2-[(4-chlorophenyl)methyl-(4-phenoxybutanoyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C24H31ClN2O3/c1-3-16-26-24(29)22(4-2)27(18-19-12-14-20(25)15-13-19)23(28)11-8-17-30-21-9-6-5-7-10-21/h5-7,9-10,12-15,22H,3-4,8,11,16-18H2,1-2H3,(H,26,29)/t22-/m1/s1
InChIKeyOPKFKHRNIWMGBP-JOCHJYFZSA-N
MW430.98 g/mol
LogP4.83
Rot. Bonds12

About (2R)-2-[(4-chlorophenyl)methyl-(4-phenoxybutanoyl)amino]-N-propylbutanamide

(2R)-2-[(4-chlorophenyl)methyl-(4-phenoxybutanoyl)amino]-N-propylbutanamide (PubChem CID 100575126) has the molecular formula C24H31ClN2O3 and a molecular weight of 430.98 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)methyl-(4-phenoxybutanoyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)methyl-(4-phenoxybutanoyl)amino]-N-propylbutanamide
PubChem CID100575126
Molecular FormulaC24H31ClN2O3
Molecular Weight430.98 g/mol
Exact Mass430.20
IUPAC Name(2R)-2-[(4-chlorophenyl)methyl-(4-phenoxybutanoyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C24H31ClN2O3/c1-3-16-26-24(29)22(4-2)27(18-19-12-14-20(25)15-13-19)23(28)11-8-17-30-21-9-6-5-7-10-21/h5-7,9-10,12-15,22H,3-4,8,11,16-18H2,1-2H3,(H,26,29)/t22-/m1/s1
InChIKeyOPKFKHRNIWMGBP-JOCHJYFZSA-N
XLogP4.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.83
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

2-[benzyl-[4-(4-chlorophenoxy)butanoyl]amino]-N-propylbutanamide
CID 132669168
(2S)-2-[benzyl(4-phenoxybutanoyl)amino]-N-propylbutanamide
CID 100540964
(2S)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561518
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100581522
2-[4-(4-chlorophenoxy)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132676618
(2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561486
2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132673986
(2S)-2-[butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100576957
N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 132729227
2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-ethylbutanamide
CID 132659011
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 133231457
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 100603764

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)methyl-(4-phenoxybutanoyl)amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[(4-chlorophenyl)methyl-(4-phenoxybutanoyl)amino]-N-propylbutanamide (CID 100575126) is (2R)-2-[(4-chlorophenyl)methyl-(4-phenoxybutanoyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)methyl-(4-phenoxybutanoyl)amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)methyl-(4-phenoxybutanoyl)amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccccc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)methyl-(4-phenoxybutanoyl)amino]-N-propylbutanamide?
The InChIKey is OPKFKHRNIWMGBP-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H31ClN2O3/c1-3-16-26-24(29)22(4-2)27(18-19-12-14-20(25)15-13-19)23(28)11-8-17-30-21-9-6-5-7-10-21/h5-7,9-10,12-15,22H,3-4,8,11,16-18H2,1-2H3,(H,26,29)/t22-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)methyl-(4-phenoxybutanoyl)amino]-N-propylbutanamide?
(2R)-2-[(4-chlorophenyl)methyl-(4-phenoxybutanoyl)amino]-N-propylbutanamide has a molecular weight of 430.98 g/mol, XLogP of 4.83, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)methyl-(4-phenoxybutanoyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100575126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).