(2S)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

C25H33ClN2O3 — CID 100561518

IUPAC(2S)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C25H33ClN2O3/c1-4-16-27-25(30)23(5-2)28(18-20-10-8-19(3)9-11-20)24(29)7-6-17-31-22-14-12-21(26)13-15-22/h8-15,23H,4-7,16-18H2,1-3H3,(H,27,30)/t23-/m0/s1
InChIKeySZFYCKGJZSEWJI-QHCPKHFHSA-N
MW445.00 g/mol
LogP5.14
Rot. Bonds12

About (2S)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100561518) has the molecular formula C25H33ClN2O3 and a molecular weight of 445.00 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100561518
Molecular FormulaC25H33ClN2O3
Molecular Weight445.00 g/mol
Exact Mass444.22
IUPAC Name(2S)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C25H33ClN2O3/c1-4-16-27-25(30)23(5-2)28(18-20-10-8-19(3)9-11-20)24(29)7-6-17-31-22-14-12-21(26)13-15-22/h8-15,23H,4-7,16-18H2,1-3H3,(H,27,30)/t23-/m0/s1
InChIKeySZFYCKGJZSEWJI-QHCPKHFHSA-N
XLogP5.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.00
LogP ≤ 55.14
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

(2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561486
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100581522
(2R)-2-[(4-chlorophenyl)methyl-(4-phenoxybutanoyl)amino]-N-propylbutanamide
CID 100575126
2-[benzyl-[4-(4-chlorophenoxy)butanoyl]amino]-N-propylbutanamide
CID 132669168
(2S)-2-[4-(4-methoxyphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561539
2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132673986
(2S)-2-[(4-chlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propylbutanamide
CID 100574907
2-[4-(4-chlorophenoxy)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132676618
N-butyl-2-[(4-fluorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]butanamide
CID 132714719
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
N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132719336

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (CID 100561518) is (2S)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is SZFYCKGJZSEWJI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H33ClN2O3/c1-4-16-27-25(30)23(5-2)28(18-20-10-8-19(3)9-11-20)24(29)7-6-17-31-22-14-12-21(26)13-15-22/h8-15,23H,4-7,16-18H2,1-3H3,(H,27,30)/t23-/m0/s1.
What are the key properties of (2S)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 445.00 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100561518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).