N-[3-(aminomethyl)pentan-3-yl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride

C14H23ClN2O2S — CID 119568620

IUPACN-[3-(aminomethyl)pentan-3-yl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)CCC(=O)c1cccs1.Cl
InChIInChI=1S/C14H22N2O2S.ClH/c1-3-14(4-2,10-15)16-13(18)8-7-11(17)12-6-5-9-19-12;/h5-6,9H,3-4,7-8,10,15H2,1-2H3,(H,16,18);1H
InChIKeyGKPHTMJGVHZDKF-UHFFFAOYSA-N
MW318.87 g/mol
LogP2.77
Rot. Bonds8

About N-[3-(aminomethyl)pentan-3-yl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride (PubChem CID 119568620) has the molecular formula C14H23ClN2O2S and a molecular weight of 318.87 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride
PubChem CID119568620
Molecular FormulaC14H23ClN2O2S
Molecular Weight318.87 g/mol
Exact Mass318.12
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)CCC(=O)c1cccs1.Cl
InChIInChI=1S/C14H22N2O2S.ClH/c1-3-14(4-2,10-15)16-13(18)8-7-11(17)12-6-5-9-19-12;/h5-6,9H,3-4,7-8,10,15H2,1-2H3,(H,16,18);1H
InChIKeyGKPHTMJGVHZDKF-UHFFFAOYSA-N
XLogP2.77
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]pentanoic acid
CID 120688726
N-(3-aminopropyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 108796400
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
N-[3-(aminomethyl)pentan-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119570058
N-[2-(aminomethyl)cyclohexyl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride
CID 119609161
4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003
N-(4-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 954394
N-[3-(aminomethyl)pentan-3-yl]-3-phenylmethoxypropanamide;hydrochloride
CID 119569536
N-[3-(aminomethyl)pentan-3-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 119571905
N-[3-(aminomethyl)pentan-3-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide;dihydrochloride
CID 119571454
propyl 4-oxo-4-thiophen-2-ylbutanoate
CID 78788503
1-thiophen-2-ylpropan-1-one
CID 26179

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride (CID 119568620) is N-[3-(aminomethyl)pentan-3-yl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride is CCC(CC)(CN)NC(=O)CCC(=O)c1cccs1.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride?
The InChIKey is GKPHTMJGVHZDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S.ClH/c1-3-14(4-2,10-15)16-13(18)8-7-11(17)12-6-5-9-19-12;/h5-6,9H,3-4,7-8,10,15H2,1-2H3,(H,16,18);1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride has a molecular weight of 318.87 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride is sourced from PubChem (CID 119568620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).