N-benzyl-N-butyl-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanamide

C25H29NOS — CID 175115302

IUPACN-benzyl-N-butyl-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanamide
SMILESCCCCN(Cc1ccccc1)C(=O)C(CS)Cc1ccc2ccccc2c1
InChIInChI=1S/C25H29NOS/c1-2-3-15-26(18-20-9-5-4-6-10-20)25(27)24(19-28)17-21-13-14-22-11-7-8-12-23(22)16-21/h4-14,16,24,28H,2-3,15,17-19H2,1H3
InChIKeyKEQPGZCZTXUJEX-UHFFFAOYSA-N
MW391.58 g/mol
LogP5.76
Rot. Bonds9

About N-benzyl-N-butyl-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanamide

N-benzyl-N-butyl-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanamide (PubChem CID 175115302) has the molecular formula C25H29NOS and a molecular weight of 391.58 g/mol. Its IUPAC name is N-benzyl-N-butyl-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-benzyl-N-butyl-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanamide
PubChem CID175115302
Molecular FormulaC25H29NOS
Molecular Weight391.58 g/mol
Exact Mass391.20
IUPAC NameN-benzyl-N-butyl-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanamide
SMILESCCCCN(Cc1ccccc1)C(=O)C(CS)Cc1ccc2ccccc2c1
InChIInChI=1S/C25H29NOS/c1-2-3-15-26(18-20-9-5-4-6-10-20)25(27)24(19-28)17-21-13-14-22-11-7-8-12-23(22)16-21/h4-14,16,24,28H,2-3,15,17-19H2,1H3
InChIKeyKEQPGZCZTXUJEX-UHFFFAOYSA-N
XLogP5.76
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.58
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(naphthalen-2-ylmethyl)butanoic acid
CID 77427365
N-benzyl-N-butylpropanamide
CID 12502571
4-[benzyl(2-ethylbutanoyl)amino]butanoic acid
CID 120606664
N,N-dibenzyl-2-naphthalen-2-ylacetamide
CID 16849652
(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzyl-N-butyl-3-methylpentanamide
CID 10021769
N,N-dibutylnaphthalene-2-carboxamide
CID 154151885
2-aminohexanoic acid;2-amino-3-naphthalen-2-ylpropanoic acid
CID 67173075
tris(2-benzyl-3-sulfanylpropanoate);butyltin(3+)
CID 159298072
N-butyl-2-ethyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]hexanamide
CID 42705071
N-benzyl-N-butyl-4-hydroxybutanamide
CID 139706995
4-[benzyl(naphthalen-2-ylmethyl)amino]-4-oxobut-2-enoic acid
CID 68879443
N,N-dibenzyl-2,4-dihydroxy-3-(naphthalen-2-ylmethoxy)hexanamide
CID 132936965

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-butyl-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanamide?
The IUPAC name of N-benzyl-N-butyl-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanamide (CID 175115302) is N-benzyl-N-butyl-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanamide.
What is the SMILES notation for N-benzyl-N-butyl-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanamide?
The canonical SMILES for N-benzyl-N-butyl-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanamide is CCCCN(Cc1ccccc1)C(=O)C(CS)Cc1ccc2ccccc2c1.
What is the InChIKey of N-benzyl-N-butyl-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanamide?
The InChIKey is KEQPGZCZTXUJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NOS/c1-2-3-15-26(18-20-9-5-4-6-10-20)25(27)24(19-28)17-21-13-14-22-11-7-8-12-23(22)16-21/h4-14,16,24,28H,2-3,15,17-19H2,1H3.
What are the key properties of N-benzyl-N-butyl-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanamide?
N-benzyl-N-butyl-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanamide has a molecular weight of 391.58 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-butyl-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanamide is sourced from PubChem (CID 175115302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).