3-amino-2-(N-methyl-C-phenylcarbonimidoyl)cyclohex-2-en-1-one

C14H16N2O — CID 134426579

IUPAC3-amino-2-(N-methyl-C-phenylcarbonimidoyl)cyclohex-2-en-1-one
SMILESC/N=C(/C1=C(N)CCCC1=O)c1ccccc1
InChIInChI=1S/C14H16N2O/c1-16-14(10-6-3-2-4-7-10)13-11(15)8-5-9-12(13)17/h2-4,6-7H,5,8-9,15H2,1H3/b16-14+
InChIKeyJOGGDGXOEKIDBW-JQIJEIRASA-N
MW228.30 g/mol
LogP2.07
Rot. Bonds2

About 3-amino-2-(N-methyl-C-phenylcarbonimidoyl)cyclohex-2-en-1-one

3-amino-2-(N-methyl-C-phenylcarbonimidoyl)cyclohex-2-en-1-one (PubChem CID 134426579) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-amino-2-(N-methyl-C-phenylcarbonimidoyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-amino-2-(N-methyl-C-phenylcarbonimidoyl)cyclohex-2-en-1-one
PubChem CID134426579
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name3-amino-2-(N-methyl-C-phenylcarbonimidoyl)cyclohex-2-en-1-one
SMILESC/N=C(/C1=C(N)CCCC1=O)c1ccccc1
InChIInChI=1S/C14H16N2O/c1-16-14(10-6-3-2-4-7-10)13-11(15)8-5-9-12(13)17/h2-4,6-7H,5,8-9,15H2,1H3/b16-14+
InChIKeyJOGGDGXOEKIDBW-JQIJEIRASA-N
XLogP2.07
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(N-methyl-C-phenylcarbonimidoyl)cyclohex-2-en-1-one?
The IUPAC name of 3-amino-2-(N-methyl-C-phenylcarbonimidoyl)cyclohex-2-en-1-one (CID 134426579) is 3-amino-2-(N-methyl-C-phenylcarbonimidoyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-amino-2-(N-methyl-C-phenylcarbonimidoyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-amino-2-(N-methyl-C-phenylcarbonimidoyl)cyclohex-2-en-1-one is C/N=C(/C1=C(N)CCCC1=O)c1ccccc1.
What is the InChIKey of 3-amino-2-(N-methyl-C-phenylcarbonimidoyl)cyclohex-2-en-1-one?
The InChIKey is JOGGDGXOEKIDBW-JQIJEIRASA-N. The full InChI is InChI=1S/C14H16N2O/c1-16-14(10-6-3-2-4-7-10)13-11(15)8-5-9-12(13)17/h2-4,6-7H,5,8-9,15H2,1H3/b16-14+.
What are the key properties of 3-amino-2-(N-methyl-C-phenylcarbonimidoyl)cyclohex-2-en-1-one?
3-amino-2-(N-methyl-C-phenylcarbonimidoyl)cyclohex-2-en-1-one has a molecular weight of 228.30 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(N-methyl-C-phenylcarbonimidoyl)cyclohex-2-en-1-one is sourced from PubChem (CID 134426579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).