2-[N-[3-(cyclohexylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C19H32N2O2 — CID 135411356

IUPAC2-[N-[3-(cyclohexylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESC/C(=N\CCCNC1CCCCC1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C19H32N2O2/c1-14(18-16(22)12-19(2,3)13-17(18)23)20-10-7-11-21-15-8-5-4-6-9-15/h15,21-22H,4-13H2,1-3H3/b20-14+
InChIKeyCPNQLPZARQZJHN-XSFVSMFZSA-N
MW320.48 g/mol
LogP3.96
Rot. Bonds6

About 2-[N-[3-(cyclohexylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[N-[3-(cyclohexylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135411356) has the molecular formula C19H32N2O2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 2-[N-[3-(cyclohexylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[N-[3-(cyclohexylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135411356
Molecular FormulaC19H32N2O2
Molecular Weight320.48 g/mol
Exact Mass320.25
IUPAC Name2-[N-[3-(cyclohexylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESC/C(=N\CCCNC1CCCCC1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C19H32N2O2/c1-14(18-16(22)12-19(2,3)13-17(18)23)20-10-7-11-21-15-8-5-4-6-9-15/h15,21-22H,4-13H2,1-3H3/b20-14+
InChIKeyCPNQLPZARQZJHN-XSFVSMFZSA-N
XLogP3.96
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[3-(cyclohexylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[N-[3-(cyclohexylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135411356) is 2-[N-[3-(cyclohexylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[N-[3-(cyclohexylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[N-[3-(cyclohexylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is C/C(=N\CCCNC1CCCCC1)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[N-[3-(cyclohexylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is CPNQLPZARQZJHN-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H32N2O2/c1-14(18-16(22)12-19(2,3)13-17(18)23)20-10-7-11-21-15-8-5-4-6-9-15/h15,21-22H,4-13H2,1-3H3/b20-14+.
What are the key properties of 2-[N-[3-(cyclohexylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[N-[3-(cyclohexylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 320.48 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[3-(cyclohexylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135411356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).