N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide

C24H31ClN2O3S — CID 132720355

IUPACN-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(OC)cc1
InChIInChI=1S/C24H31ClN2O3S/c1-4-5-14-26-24(29)18(2)27(15-20-8-6-7-9-22(20)25)23(28)17-31-16-19-10-12-21(30-3)13-11-19/h6-13,18H,4-5,14-17H2,1-3H3,(H,26,29)
InChIKeyDQSBAEAKYWHJCF-UHFFFAOYSA-N
MW463.04 g/mol
LogP4.92
Rot. Bonds12

About N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide

N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide (PubChem CID 132720355) has the molecular formula C24H31ClN2O3S and a molecular weight of 463.04 g/mol. Its IUPAC name is N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
PubChem CID132720355
Molecular FormulaC24H31ClN2O3S
Molecular Weight463.04 g/mol
Exact Mass462.17
IUPAC NameN-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(OC)cc1
InChIInChI=1S/C24H31ClN2O3S/c1-4-5-14-26-24(29)18(2)27(15-20-8-6-7-9-22(20)25)23(28)17-31-16-19-10-12-21(30-3)13-11-19/h6-13,18H,4-5,14-17H2,1-3H3,(H,26,29)
InChIKeyDQSBAEAKYWHJCF-UHFFFAOYSA-N
XLogP4.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.04
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132714798
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100551402
2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 132616083
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132720314
2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132674687
2-[(3-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 133151768
2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
CID 132671869
N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132725509
2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 133152084
2-[(2-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
CID 132667064
2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 132716028
N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132720922

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide?
The IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide (CID 132720355) is N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(OC)cc1.
What is the InChIKey of N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide?
The InChIKey is DQSBAEAKYWHJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O3S/c1-4-5-14-26-24(29)18(2)27(15-20-8-6-7-9-22(20)25)23(28)17-31-16-19-10-12-21(30-3)13-11-19/h6-13,18H,4-5,14-17H2,1-3H3,(H,26,29).
What are the key properties of N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide?
N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide has a molecular weight of 463.04 g/mol, XLogP of 4.92, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide is sourced from PubChem (CID 132720355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).