(2S)-2-amino-1-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenyl]-4-methylpentan-3-one

C16H24N2O2 — CID 162697786

IUPAC(2S)-2-amino-1-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenyl]-4-methylpentan-3-one
SMILESCCO/N=C(\C)c1ccc(C[C@H](N)C(=O)C(C)C)cc1
InChIInChI=1S/C16H24N2O2/c1-5-20-18-12(4)14-8-6-13(7-9-14)10-15(17)16(19)11(2)3/h6-9,11,15H,5,10,17H2,1-4H3/b18-12+/t15-/m0/s1
InChIKeyKNKMUIDSKBFQQK-BRFSQIRFSA-N
MW276.38 g/mol
LogP2.54
Rot. Bonds7

About (2S)-2-amino-1-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenyl]-4-methylpentan-3-one

(2S)-2-amino-1-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenyl]-4-methylpentan-3-one (PubChem CID 162697786) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenyl]-4-methylpentan-3-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenyl]-4-methylpentan-3-one
PubChem CID162697786
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(2S)-2-amino-1-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenyl]-4-methylpentan-3-one
SMILESCCO/N=C(\C)c1ccc(C[C@H](N)C(=O)C(C)C)cc1
InChIInChI=1S/C16H24N2O2/c1-5-20-18-12(4)14-8-6-13(7-9-14)10-15(17)16(19)11(2)3/h6-9,11,15H,5,10,17H2,1-4H3/b18-12+/t15-/m0/s1
InChIKeyKNKMUIDSKBFQQK-BRFSQIRFSA-N
XLogP2.54
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.54
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

2-amino-1-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]pentan-3-one
CID 145131332
(2R)-2-amino-1-(4-hydroxyphenyl)-4-methylpentan-3-one
CID 139478348
ethyl 4-[4-(2-aminopropyl)phenyl]benzoate
CID 14368632
(Z)-N-ethoxy-1-(4-methoxyphenyl)ethanimine
CID 142977776
4-(N-ethoxy-C-methylcarbonimidoyl)benzene-1,2-diol
CID 137214322
(2R)-2-amino-1-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one
CID 59670759
(2S)-2-amino-3-[4-[(E)-N-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid
CID 153456082
ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 10446326
methyl 3-ethoxyimino-2-[(4-hydroxyphenyl)methyl]butanoate
CID 143039907
(2R)-2-[3-[[(2S)-6-[[5-[[5-[(E)-1-[4-[(2S)-2-amino-4-methyl-3-oxopentyl]phenyl]ethylideneamino]oxy-2-oxopentyl]amino]-2,5-dioxopentyl]amino]-1-hydroxy-3,6-dioxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctadecanedioic acid
CID 172959848
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
[(2S)-2-amino-3-(4-propanethioylphenyl)propanoyl] (2S)-2-amino-3-(4-propanethioylphenyl)propanoate
CID 90936040

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenyl]-4-methylpentan-3-one?
The IUPAC name of (2S)-2-amino-1-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenyl]-4-methylpentan-3-one (CID 162697786) is (2S)-2-amino-1-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenyl]-4-methylpentan-3-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenyl]-4-methylpentan-3-one?
The canonical SMILES for (2S)-2-amino-1-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenyl]-4-methylpentan-3-one is CCO/N=C(\C)c1ccc(C[C@H](N)C(=O)C(C)C)cc1.
What is the InChIKey of (2S)-2-amino-1-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenyl]-4-methylpentan-3-one?
The InChIKey is KNKMUIDSKBFQQK-BRFSQIRFSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-5-20-18-12(4)14-8-6-13(7-9-14)10-15(17)16(19)11(2)3/h6-9,11,15H,5,10,17H2,1-4H3/b18-12+/t15-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenyl]-4-methylpentan-3-one?
(2S)-2-amino-1-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenyl]-4-methylpentan-3-one has a molecular weight of 276.38 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenyl]-4-methylpentan-3-one is sourced from PubChem (CID 162697786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).