N-[3-(aminomethyl)pentan-3-yl]-4-(4-ethylphenyl)-4-oxobutanamide

C18H28N2O2 — CID 119569744

IUPACN-[3-(aminomethyl)pentan-3-yl]-4-(4-ethylphenyl)-4-oxobutanamide
SMILESCCc1ccc(C(=O)CCC(=O)NC(CC)(CC)CN)cc1
InChIInChI=1S/C18H28N2O2/c1-4-14-7-9-15(10-8-14)16(21)11-12-17(22)20-18(5-2,6-3)13-19/h7-10H,4-6,11-13,19H2,1-3H3,(H,20,22)
InChIKeyLOYXFQYXMUWKTA-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.85
Rot. Bonds9

About N-[3-(aminomethyl)pentan-3-yl]-4-(4-ethylphenyl)-4-oxobutanamide

N-[3-(aminomethyl)pentan-3-yl]-4-(4-ethylphenyl)-4-oxobutanamide (PubChem CID 119569744) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-4-(4-ethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-4-(4-ethylphenyl)-4-oxobutanamide
PubChem CID119569744
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-4-(4-ethylphenyl)-4-oxobutanamide
SMILESCCc1ccc(C(=O)CCC(=O)NC(CC)(CC)CN)cc1
InChIInChI=1S/C18H28N2O2/c1-4-14-7-9-15(10-8-14)16(21)11-12-17(22)20-18(5-2,6-3)13-19/h7-10H,4-6,11-13,19H2,1-3H3,(H,20,22)
InChIKeyLOYXFQYXMUWKTA-UHFFFAOYSA-N
XLogP2.85
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-amino-2,3-dimethylbutan-2-yl)-4-(4-ethylphenyl)-4-oxobutanamide;hydrochloride
CID 119606616
N-[3-(aminomethyl)pentan-3-yl]-4-oxo-4-thiophen-2-ylbutanamide;hydrochloride
CID 119568620
N-[3-(aminomethyl)pentan-3-yl]-3-(4-propan-2-ylphenyl)propanamide;hydrochloride
CID 119571934
4-(4-ethylphenyl)-N-(3-methylbutan-2-yl)-4-oxobutanamide
CID 78780258
2-amino-1-(4-ethylphenyl)ethanone
CID 19427259
N-[2-(aminomethyl)cyclopentyl]-4-(4-ethylphenyl)-4-oxobutanamide
CID 119602045
N-[3-(aminomethyl)pentan-3-yl]-3-naphthalen-2-ylpropanamide
CID 119571535
1-(4-ethylphenyl)-4,4-dimethylpentan-1-one
CID 62621696
N-(4-ethylphenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 2443081
N-[3-(aminomethyl)pentan-3-yl]-4-propylbenzamide;hydrochloride
CID 119571299
4-(4-ethylphenyl)-4-oxo-N-phenylmethoxybutanamide
CID 32577468
4-(4-acetylphenoxy)-N-[3-(aminomethyl)pentan-3-yl]butanamide;hydrochloride
CID 119569106

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-4-(4-ethylphenyl)-4-oxobutanamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-4-(4-ethylphenyl)-4-oxobutanamide (CID 119569744) is N-[3-(aminomethyl)pentan-3-yl]-4-(4-ethylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-4-(4-ethylphenyl)-4-oxobutanamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-4-(4-ethylphenyl)-4-oxobutanamide is CCc1ccc(C(=O)CCC(=O)NC(CC)(CC)CN)cc1.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-4-(4-ethylphenyl)-4-oxobutanamide?
The InChIKey is LOYXFQYXMUWKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-4-14-7-9-15(10-8-14)16(21)11-12-17(22)20-18(5-2,6-3)13-19/h7-10H,4-6,11-13,19H2,1-3H3,(H,20,22).
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-4-(4-ethylphenyl)-4-oxobutanamide?
N-[3-(aminomethyl)pentan-3-yl]-4-(4-ethylphenyl)-4-oxobutanamide has a molecular weight of 304.43 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-4-(4-ethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 119569744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).