2-[N-(4-aminophenyl)-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one

C24H22N2O2 — CID 135526251

IUPAC2-[N-(4-aminophenyl)-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one
SMILESNc1ccc(/N=C(/Cc2cccc3ccccc23)C2=C(O)CCCC2=O)cc1
InChIInChI=1S/C24H22N2O2/c25-18-11-13-19(14-12-18)26-21(24-22(27)9-4-10-23(24)28)15-17-7-3-6-16-5-1-2-8-20(16)17/h1-3,5-8,11-14,27H,4,9-10,15,25H2/b26-21-
InChIKeyJQQPUJIDAVMIEK-QLYXXIJNSA-N
MW370.45 g/mol
LogP5.30
Rot. Bonds4

About 2-[N-(4-aminophenyl)-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one

2-[N-(4-aminophenyl)-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 135526251) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[N-(4-aminophenyl)-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[N-(4-aminophenyl)-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID135526251
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC Name2-[N-(4-aminophenyl)-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one
SMILESNc1ccc(/N=C(/Cc2cccc3ccccc23)C2=C(O)CCCC2=O)cc1
InChIInChI=1S/C24H22N2O2/c25-18-11-13-19(14-12-18)26-21(24-22(27)9-4-10-23(24)28)15-17-7-3-6-16-5-1-2-8-20(16)17/h1-3,5-8,11-14,27H,4,9-10,15,25H2/b26-21-
InChIKeyJQQPUJIDAVMIEK-QLYXXIJNSA-N
XLogP5.30
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-[N-[6-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]hexyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]cyclohex-2-en-1-one
CID 135526264
2-[N-tert-butyl-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135526242
2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]acetic acid
CID 135526266
3-hydroxy-2-[N-[2-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]propyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]cyclohex-2-en-1-one
CID 135526253
2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135540759
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexylimino]cyclohexan-1-one
CID 135526230
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexylimino]cyclohexan-1-one
CID 135608858
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-methyliminocyclohexan-1-one
CID 135608827
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-propan-2-yliminocyclohexan-1-one
CID 135526202
6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexanoic acid
CID 135526231
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one
CID 135608838
3-naphthalen-1-yl-2-oxopropanoate
CID 18448912

Frequently Asked Questions

What is the IUPAC name of 2-[N-(4-aminophenyl)-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[N-(4-aminophenyl)-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one (CID 135526251) is 2-[N-(4-aminophenyl)-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[N-(4-aminophenyl)-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[N-(4-aminophenyl)-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one is Nc1ccc(/N=C(/Cc2cccc3ccccc23)C2=C(O)CCCC2=O)cc1.
What is the InChIKey of 2-[N-(4-aminophenyl)-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is JQQPUJIDAVMIEK-QLYXXIJNSA-N. The full InChI is InChI=1S/C24H22N2O2/c25-18-11-13-19(14-12-18)26-21(24-22(27)9-4-10-23(24)28)15-17-7-3-6-16-5-1-2-8-20(16)17/h1-3,5-8,11-14,27H,4,9-10,15,25H2/b26-21-.
What are the key properties of 2-[N-(4-aminophenyl)-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
2-[N-(4-aminophenyl)-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 370.45 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4-aminophenyl)-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135526251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).