N-[4-[2-(2-methylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide

C18H22N2O2S — CID 18114572

IUPACN-[4-[2-(2-methylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCc1ccccc1CCNC(=O)CCCNC(=O)c1cccs1
InChIInChI=1S/C18H22N2O2S/c1-14-6-2-3-7-15(14)10-12-19-17(21)9-4-11-20-18(22)16-8-5-13-23-16/h2-3,5-8,13H,4,9-12H2,1H3,(H,19,21)(H,20,22)
InChIKeyXIGVAFJYEWLSMU-UHFFFAOYSA-N
MW330.45 g/mol
LogP2.93
Rot. Bonds8

About N-[4-[2-(2-methylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide

N-[4-[2-(2-methylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide (PubChem CID 18114572) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is N-[4-[2-(2-methylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(2-methylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide
PubChem CID18114572
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC NameN-[4-[2-(2-methylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCc1ccccc1CCNC(=O)CCCNC(=O)c1cccs1
InChIInChI=1S/C18H22N2O2S/c1-14-6-2-3-7-15(14)10-12-19-17(21)9-4-11-20-18(22)16-8-5-13-23-16/h2-3,5-8,13H,4,9-12H2,1H3,(H,19,21)(H,20,22)
InChIKeyXIGVAFJYEWLSMU-UHFFFAOYSA-N
XLogP2.93
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 40678703
N-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 78793932
5-[2-(2-methylphenyl)ethylamino]-5-oxopentanoic acid
CID 78911171
N-[4-(3-hydroxypentylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 115703678
N-[4-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-4-oxobutyl]thiophene-2-carboxamide
CID 39948346
N-[4-[(2-hydroxy-2-phenylpropyl)amino]-4-oxobutyl]thiophene-2-carboxamide
CID 111334739
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
4-(thiophene-2-carbonylamino)butanoic acid
CID 3149370
N-[2-(2-methylphenyl)ethyl]-5-phenylpentanamide
CID 118398399
N-(3-iodopropyl)-3-(2-methylphenyl)propanamide
CID 114504156
N-[2-(2-methylphenyl)ethyl]-3-sulfanylpropanamide
CID 107032245
N-[4-[2-(2-methylphenyl)ethylamino]-4-oxobutyl]adamantane-1-carboxamide
CID 18190949

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-methylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[2-(2-methylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide (CID 18114572) is N-[4-[2-(2-methylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[2-(2-methylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[2-(2-methylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide is Cc1ccccc1CCNC(=O)CCCNC(=O)c1cccs1.
What is the InChIKey of N-[4-[2-(2-methylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide?
The InChIKey is XIGVAFJYEWLSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-14-6-2-3-7-15(14)10-12-19-17(21)9-4-11-20-18(22)16-8-5-13-23-16/h2-3,5-8,13H,4,9-12H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N-[4-[2-(2-methylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide?
N-[4-[2-(2-methylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide has a molecular weight of 330.45 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-methylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 18114572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).