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

C25H34N2O3S — CID 132714798

IUPACN-butyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CSCc1ccc(OC)cc1
InChIInChI=1S/C25H34N2O3S/c1-5-6-15-26-25(29)20(3)27(16-22-10-8-7-9-19(22)2)24(28)18-31-17-21-11-13-23(30-4)14-12-21/h7-14,20H,5-6,15-18H2,1-4H3,(H,26,29)
InChIKeyGTAPIJKSFQTQSR-UHFFFAOYSA-N
MW442.63 g/mol
LogP4.57
Rot. Bonds12

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

N-butyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide (PubChem CID 132714798) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is N-butyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide
PubChem CID132714798
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC NameN-butyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CSCc1ccc(OC)cc1
InChIInChI=1S/C25H34N2O3S/c1-5-6-15-26-25(29)20(3)27(16-22-10-8-7-9-19(22)2)24(28)18-31-17-21-11-13-23(30-4)14-12-21/h7-14,20H,5-6,15-18H2,1-4H3,(H,26,29)
InChIKeyGTAPIJKSFQTQSR-UHFFFAOYSA-N
XLogP4.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132720355
2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132660953
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100734474
2-[(3-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 133151768
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100551402
(2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 100572677
(2R)-2-[(3-methoxyphenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 100516859
2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132674687
(2S)-2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100585637
2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132618451
2-[(4-methoxyphenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-propylpropanamide
CID 132657554
(2R)-N-butyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100598963

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The IUPAC name of N-butyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide (CID 132714798) is N-butyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CSCc1ccc(OC)cc1.
What is the InChIKey of N-butyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The InChIKey is GTAPIJKSFQTQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-5-6-15-26-25(29)20(3)27(16-22-10-8-7-9-19(22)2)24(28)18-31-17-21-11-13-23(30-4)14-12-21/h7-14,20H,5-6,15-18H2,1-4H3,(H,26,29).
What are the key properties of N-butyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
N-butyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide has a molecular weight of 442.63 g/mol, XLogP of 4.57, 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-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132714798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).