4-[4-(benzylamino)phenyl]-N-(2-ethylsulfanylphenyl)butanamide

C25H28N2OS — CID 175192088

IUPAC4-[4-(benzylamino)phenyl]-N-(2-ethylsulfanylphenyl)butanamide
SMILESCCSc1ccccc1NC(=O)CCCc1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C25H28N2OS/c1-2-29-24-13-7-6-12-23(24)27-25(28)14-8-11-20-15-17-22(18-16-20)26-19-21-9-4-3-5-10-21/h3-7,9-10,12-13,15-18,26H,2,8,11,14,19H2,1H3,(H,27,28)
InChIKeyLGRPLAYFEMVVJR-UHFFFAOYSA-N
MW404.58 g/mol
LogP6.37
Rot. Bonds10

About 4-[4-(benzylamino)phenyl]-N-(2-ethylsulfanylphenyl)butanamide

4-[4-(benzylamino)phenyl]-N-(2-ethylsulfanylphenyl)butanamide (PubChem CID 175192088) has the molecular formula C25H28N2OS and a molecular weight of 404.58 g/mol. Its IUPAC name is 4-[4-(benzylamino)phenyl]-N-(2-ethylsulfanylphenyl)butanamide.

Molecular Properties

Compound Name4-[4-(benzylamino)phenyl]-N-(2-ethylsulfanylphenyl)butanamide
PubChem CID175192088
Molecular FormulaC25H28N2OS
Molecular Weight404.58 g/mol
Exact Mass404.19
IUPAC Name4-[4-(benzylamino)phenyl]-N-(2-ethylsulfanylphenyl)butanamide
SMILESCCSc1ccccc1NC(=O)CCCc1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C25H28N2OS/c1-2-29-24-13-7-6-12-23(24)27-25(28)14-8-11-20-15-17-22(18-16-20)26-19-21-9-4-3-5-10-21/h3-7,9-10,12-13,15-18,26H,2,8,11,14,19H2,1H3,(H,27,28)
InChIKeyLGRPLAYFEMVVJR-UHFFFAOYSA-N
XLogP6.37
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-butylphenyl)-4-phenylbutanamide
CID 7313944
N-[4-(4-oxopentyl)phenyl]-4-phenylbutanamide
CID 21335633
3-(3,4-dimethoxyphenyl)-N-(2-ethylsulfanylphenyl)propanamide
CID 92677216
N-(2-ethylsulfanylphenyl)but-3-enamide
CID 162691877
4-[(2-ethylsulfanylanilino)methyl]benzamide
CID 60936340
ethyl 4-(2-ethylsulfanylanilino)-4-oxobutanoate
CID 61061323
4-(4-chlorophenoxy)-N-(2-ethylsulfanylphenyl)butanamide
CID 46778135
N-[2-(chloromethyl)phenyl]-4-phenylbutanamide
CID 114298062
4-[2-(11-ethylsulfanylundecanoylamino)phenyl]sulfanylbutanoic acid
CID 18795733
13-[2-(3-carboxypropylsulfanyl)anilino]-13-oxotridecanoic acid
CID 18795732
19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid
CID 18796193
N-(3-amino-2-methylphenyl)-4-phenylbutanamide
CID 28939602

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzylamino)phenyl]-N-(2-ethylsulfanylphenyl)butanamide?
The IUPAC name of 4-[4-(benzylamino)phenyl]-N-(2-ethylsulfanylphenyl)butanamide (CID 175192088) is 4-[4-(benzylamino)phenyl]-N-(2-ethylsulfanylphenyl)butanamide.
What is the SMILES notation for 4-[4-(benzylamino)phenyl]-N-(2-ethylsulfanylphenyl)butanamide?
The canonical SMILES for 4-[4-(benzylamino)phenyl]-N-(2-ethylsulfanylphenyl)butanamide is CCSc1ccccc1NC(=O)CCCc1ccc(NCc2ccccc2)cc1.
What is the InChIKey of 4-[4-(benzylamino)phenyl]-N-(2-ethylsulfanylphenyl)butanamide?
The InChIKey is LGRPLAYFEMVVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2OS/c1-2-29-24-13-7-6-12-23(24)27-25(28)14-8-11-20-15-17-22(18-16-20)26-19-21-9-4-3-5-10-21/h3-7,9-10,12-13,15-18,26H,2,8,11,14,19H2,1H3,(H,27,28).
What are the key properties of 4-[4-(benzylamino)phenyl]-N-(2-ethylsulfanylphenyl)butanamide?
4-[4-(benzylamino)phenyl]-N-(2-ethylsulfanylphenyl)butanamide has a molecular weight of 404.58 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzylamino)phenyl]-N-(2-ethylsulfanylphenyl)butanamide is sourced from PubChem (CID 175192088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).