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

C22H25NO2 — CID 135526242

IUPAC2-[N-tert-butyl-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one
SMILESCC(C)(C)/N=C(/Cc1cccc2ccccc12)C1=C(O)CCCC1=O
InChIInChI=1S/C22H25NO2/c1-22(2,3)23-18(21-19(24)12-7-13-20(21)25)14-16-10-6-9-15-8-4-5-11-17(15)16/h4-6,8-11,24H,7,12-14H2,1-3H3/b23-18-
InChIKeyJQFSCDPHYYDTLG-NKFKGCMQSA-N
MW335.45 g/mol
LogP5.19
Rot. Bonds3

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

2-[N-tert-butyl-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 135526242) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[N-tert-butyl-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[N-tert-butyl-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID135526242
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name2-[N-tert-butyl-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one
SMILESCC(C)(C)/N=C(/Cc1cccc2ccccc12)C1=C(O)CCCC1=O
InChIInChI=1S/C22H25NO2/c1-22(2,3)23-18(21-19(24)12-7-13-20(21)25)14-16-10-6-9-15-8-4-5-11-17(15)16/h4-6,8-11,24H,7,12-14H2,1-3H3/b23-18-
InChIKeyJQFSCDPHYYDTLG-NKFKGCMQSA-N
XLogP5.19
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.19
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

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
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-[[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-naphthalen-1-ylethylidene]amino]acetic acid
CID 135526266
2-[N-(4-aminophenyl)-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135526251
(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
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]propylimino]cyclohexan-1-one
CID 135608855
(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
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
4,4-dimethyl-1-naphthalen-1-ylpentan-2-one
CID 61055866
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one
CID 135608838
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one
CID 135526210

Frequently Asked Questions

What is the IUPAC name of 2-[N-tert-butyl-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[N-tert-butyl-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one (CID 135526242) is 2-[N-tert-butyl-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[N-tert-butyl-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[N-tert-butyl-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one is CC(C)(C)/N=C(/Cc1cccc2ccccc12)C1=C(O)CCCC1=O.
What is the InChIKey of 2-[N-tert-butyl-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is JQFSCDPHYYDTLG-NKFKGCMQSA-N. The full InChI is InChI=1S/C22H25NO2/c1-22(2,3)23-18(21-19(24)12-7-13-20(21)25)14-16-10-6-9-15-8-4-5-11-17(15)16/h4-6,8-11,24H,7,12-14H2,1-3H3/b23-18-.
What are the key properties of 2-[N-tert-butyl-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
2-[N-tert-butyl-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 335.45 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-tert-butyl-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135526242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).