2-amino-1-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]pentan-3-one

C15H22N2O2 — CID 145131332

IUPAC2-amino-1-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]pentan-3-one
SMILESCCO/N=C(/C)c1ccc(CC(N)C(=O)CC)cc1
InChIInChI=1S/C15H22N2O2/c1-4-15(18)14(16)10-12-6-8-13(9-7-12)11(3)17-19-5-2/h6-9,14H,4-5,10,16H2,1-3H3/b17-11-
InChIKeyQJSFOUKFNVKEEB-BOPFTXTBSA-N
MW262.35 g/mol
LogP2.30
Rot. Bonds7

About 2-amino-1-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]pentan-3-one

2-amino-1-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]pentan-3-one (PubChem CID 145131332) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-amino-1-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]pentan-3-one.

Molecular Properties

Compound Name2-amino-1-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]pentan-3-one
PubChem CID145131332
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-amino-1-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]pentan-3-one
SMILESCCO/N=C(/C)c1ccc(CC(N)C(=O)CC)cc1
InChIInChI=1S/C15H22N2O2/c1-4-15(18)14(16)10-12-6-8-13(9-7-12)11(3)17-19-5-2/h6-9,14H,4-5,10,16H2,1-3H3/b17-11-
InChIKeyQJSFOUKFNVKEEB-BOPFTXTBSA-N
XLogP2.30
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-1-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenyl]-4-methylpentan-3-one
CID 162697786
2-amino-1-(4-bromophenyl)pentan-3-one
CID 77428237
(Z)-N-ethoxy-1-(4-methoxyphenyl)ethanimine
CID 142977776
[(2S)-2-amino-3-(4-propanethioylphenyl)propanoyl] (2S)-2-amino-3-(4-propanethioylphenyl)propanoate
CID 90936040
N-ethoxy-1-(4-nitrophenyl)ethanimine
CID 75864218
(2S)-2-amino-3-[4-[(E)-N-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid
CID 153456082
2-amino-3-[4-(3-methyl-4-oxohex-1-en-2-yl)phenyl]propanoic acid
CID 90304880
methyl 3-ethoxyimino-2-[(4-hydroxyphenyl)methyl]butanoate
CID 143039907
4-(N-ethoxy-C-methylcarbonimidoyl)benzene-1,2-diol
CID 137214322
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride
CID 46172850
ethyl 4-[4-(2-aminopropyl)phenyl]benzoate
CID 14368632

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]pentan-3-one?
The IUPAC name of 2-amino-1-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]pentan-3-one (CID 145131332) is 2-amino-1-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]pentan-3-one.
What is the SMILES notation for 2-amino-1-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]pentan-3-one?
The canonical SMILES for 2-amino-1-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]pentan-3-one is CCO/N=C(/C)c1ccc(CC(N)C(=O)CC)cc1.
What is the InChIKey of 2-amino-1-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]pentan-3-one?
The InChIKey is QJSFOUKFNVKEEB-BOPFTXTBSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-4-15(18)14(16)10-12-6-8-13(9-7-12)11(3)17-19-5-2/h6-9,14H,4-5,10,16H2,1-3H3/b17-11-.
What are the key properties of 2-amino-1-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]pentan-3-one?
2-amino-1-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]pentan-3-one has a molecular weight of 262.35 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]pentan-3-one is sourced from PubChem (CID 145131332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).