3-[3-(2-hydroxycyclopropyl)-3-oxoprop-1-enyl]-N-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]benzamide

C24H30N2O3 — CID 123422993

IUPAC3-[3-(2-hydroxycyclopropyl)-3-oxoprop-1-enyl]-N-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]benzamide
SMILESCC1=C(CC=NNC(=O)c2cccc(C=CC(=O)C3CC3O)c2)C(C)(C)CCC1
InChIInChI=1S/C24H30N2O3/c1-16-6-5-12-24(2,3)20(16)11-13-25-26-23(29)18-8-4-7-17(14-18)9-10-21(27)19-15-22(19)28/h4,7-10,13-14,19,22,28H,5-6,11-12,15H2,1-3H3,(H,26,29)
InChIKeyDLXNTKIULBYOEO-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.28
Rot. Bonds7

About 3-[3-(2-hydroxycyclopropyl)-3-oxoprop-1-enyl]-N-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]benzamide

3-[3-(2-hydroxycyclopropyl)-3-oxoprop-1-enyl]-N-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]benzamide (PubChem CID 123422993) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-[3-(2-hydroxycyclopropyl)-3-oxoprop-1-enyl]-N-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]benzamide.

Molecular Properties

Compound Name3-[3-(2-hydroxycyclopropyl)-3-oxoprop-1-enyl]-N-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]benzamide
PubChem CID123422993
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name3-[3-(2-hydroxycyclopropyl)-3-oxoprop-1-enyl]-N-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]benzamide
SMILESCC1=C(CC=NNC(=O)c2cccc(C=CC(=O)C3CC3O)c2)C(C)(C)CCC1
InChIInChI=1S/C24H30N2O3/c1-16-6-5-12-24(2,3)20(16)11-13-25-26-23(29)18-8-4-7-17(14-18)9-10-21(27)19-15-22(19)28/h4,7-10,13-14,19,22,28H,5-6,11-12,15H2,1-3H3,(H,26,29)
InChIKeyDLXNTKIULBYOEO-UHFFFAOYSA-N
XLogP4.28
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-Deoxyglucosulose-benzoylhydrazone
CID 129720185
4-(2-hydroxyacetyl)-N-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]benzamide
CID 88553609
4-(2-hydroxyacetyl)-N-[(E)-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylideneamino]benzamide
CID 88553610
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-[(3S,4R,5R)-3,4,5-trihydroxyhexylidene]amino]benzamide
CID 88862137
N-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylideneamino]-3-(5-hydroxy-3-oxohex-1-enyl)benzamide
CID 123533445
N-[(E)-[(2S,3S,4S)-3,4-dihydroxy-2,5-dimethylhexylidene]amino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 144136296
N-[[3-(3-methylphenyl)-3-oxopropylidene]amino]benzamide
CID 4154516
3-methyl-N-[(E)-(4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)methylideneamino]benzamide
CID 19715562

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxycyclopropyl)-3-oxoprop-1-enyl]-N-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]benzamide?
The IUPAC name of 3-[3-(2-hydroxycyclopropyl)-3-oxoprop-1-enyl]-N-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]benzamide (CID 123422993) is 3-[3-(2-hydroxycyclopropyl)-3-oxoprop-1-enyl]-N-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]benzamide.
What is the SMILES notation for 3-[3-(2-hydroxycyclopropyl)-3-oxoprop-1-enyl]-N-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]benzamide?
The canonical SMILES for 3-[3-(2-hydroxycyclopropyl)-3-oxoprop-1-enyl]-N-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]benzamide is CC1=C(CC=NNC(=O)c2cccc(C=CC(=O)C3CC3O)c2)C(C)(C)CCC1.
What is the InChIKey of 3-[3-(2-hydroxycyclopropyl)-3-oxoprop-1-enyl]-N-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]benzamide?
The InChIKey is DLXNTKIULBYOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-16-6-5-12-24(2,3)20(16)11-13-25-26-23(29)18-8-4-7-17(14-18)9-10-21(27)19-15-22(19)28/h4,7-10,13-14,19,22,28H,5-6,11-12,15H2,1-3H3,(H,26,29).
What are the key properties of 3-[3-(2-hydroxycyclopropyl)-3-oxoprop-1-enyl]-N-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]benzamide?
3-[3-(2-hydroxycyclopropyl)-3-oxoprop-1-enyl]-N-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]benzamide has a molecular weight of 394.52 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hydroxycyclopropyl)-3-oxoprop-1-enyl]-N-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylideneamino]benzamide is sourced from PubChem (CID 123422993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).