N-(3-amino-2-methylphenyl)-4-(cyclopentylmethylsulfanyl)butanamide

C17H26N2OS — CID 63119327

IUPACN-(3-amino-2-methylphenyl)-4-(cyclopentylmethylsulfanyl)butanamide
SMILESCc1c(N)cccc1NC(=O)CCCSCC1CCCC1
InChIInChI=1S/C17H26N2OS/c1-13-15(18)8-4-9-16(13)19-17(20)10-5-11-21-12-14-6-2-3-7-14/h4,8-9,14H,2-3,5-7,10-12,18H2,1H3,(H,19,20)
InChIKeyXSCKVYBRICQYIZ-UHFFFAOYSA-N
MW306.47 g/mol
LogP4.22
Rot. Bonds7

About N-(3-amino-2-methylphenyl)-4-(cyclopentylmethylsulfanyl)butanamide

N-(3-amino-2-methylphenyl)-4-(cyclopentylmethylsulfanyl)butanamide (PubChem CID 63119327) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is N-(3-amino-2-methylphenyl)-4-(cyclopentylmethylsulfanyl)butanamide.

Molecular Properties

Compound NameN-(3-amino-2-methylphenyl)-4-(cyclopentylmethylsulfanyl)butanamide
PubChem CID63119327
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC NameN-(3-amino-2-methylphenyl)-4-(cyclopentylmethylsulfanyl)butanamide
SMILESCc1c(N)cccc1NC(=O)CCCSCC1CCCC1
InChIInChI=1S/C17H26N2OS/c1-13-15(18)8-4-9-16(13)19-17(20)10-5-11-21-12-14-6-2-3-7-14/h4,8-9,14H,2-3,5-7,10-12,18H2,1H3,(H,19,20)
InChIKeyXSCKVYBRICQYIZ-UHFFFAOYSA-N
XLogP4.22
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-2-methylphenyl)-4-cyclopentyloxybutanamide
CID 16791407
N-(3-amino-2-methylphenyl)-4-(furan-2-ylmethylsulfanyl)butanamide
CID 28979227
N-(3-amino-2-methylphenyl)-2-cyclopentylsulfanylacetamide
CID 55136606
N-(3-amino-2-methylphenyl)-2-[cyclopentyl(methyl)amino]acetamide
CID 43266827
N-(3-amino-2-methylphenyl)-3-[cyclopentyl(ethyl)amino]propanamide
CID 43540741
N-(3-amino-2-methylphenyl)-4-propoxybutanamide
CID 43247848
N-(3-amino-2-methylphenyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 66102876
N-(3-amino-2-methylphenyl)-4-phenylbutanamide
CID 28939602
N-(3-amino-2-methylphenyl)-3-(1-hydroxypropan-2-ylsulfanyl)propanamide
CID 113373810
N-(3-amino-2-methylphenyl)-4-[1-cyclopropylethyl(methyl)amino]butanamide
CID 43568706
N-(2-aminophenyl)-4-cyclohexylsulfanylbutanamide
CID 60884706
N-(3-amino-2-methylphenyl)-3-(dimethylamino)propanamide
CID 16792974

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylphenyl)-4-(cyclopentylmethylsulfanyl)butanamide?
The IUPAC name of N-(3-amino-2-methylphenyl)-4-(cyclopentylmethylsulfanyl)butanamide (CID 63119327) is N-(3-amino-2-methylphenyl)-4-(cyclopentylmethylsulfanyl)butanamide.
What is the SMILES notation for N-(3-amino-2-methylphenyl)-4-(cyclopentylmethylsulfanyl)butanamide?
The canonical SMILES for N-(3-amino-2-methylphenyl)-4-(cyclopentylmethylsulfanyl)butanamide is Cc1c(N)cccc1NC(=O)CCCSCC1CCCC1.
What is the InChIKey of N-(3-amino-2-methylphenyl)-4-(cyclopentylmethylsulfanyl)butanamide?
The InChIKey is XSCKVYBRICQYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-13-15(18)8-4-9-16(13)19-17(20)10-5-11-21-12-14-6-2-3-7-14/h4,8-9,14H,2-3,5-7,10-12,18H2,1H3,(H,19,20).
What are the key properties of N-(3-amino-2-methylphenyl)-4-(cyclopentylmethylsulfanyl)butanamide?
N-(3-amino-2-methylphenyl)-4-(cyclopentylmethylsulfanyl)butanamide has a molecular weight of 306.47 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylphenyl)-4-(cyclopentylmethylsulfanyl)butanamide is sourced from PubChem (CID 63119327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).