2-hydroxy-N-[(E)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]benzamide

C20H26N2O2 — CID 7244982

IUPAC2-hydroxy-N-[(E)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]benzamide
SMILESCC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=N/NC(=O)c1ccccc1O
InChIInChI=1S/C20H26N2O2/c1-14-8-7-13-20(3,4)17(14)12-11-15(2)21-22-19(24)16-9-5-6-10-18(16)23/h5-6,8-12,17,23H,7,13H2,1-4H3,(H,22,24)/b12-11+,21-15+/t17-/m1/s1
InChIKeyRHZLVRODLZIBEW-IBEDIEBJSA-N
MW326.44 g/mol
LogP4.44
Rot. Bonds4

About 2-hydroxy-N-[(E)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]benzamide

2-hydroxy-N-[(E)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]benzamide (PubChem CID 7244982) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-hydroxy-N-[(E)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(E)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]benzamide
PubChem CID7244982
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name2-hydroxy-N-[(E)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]benzamide
SMILESCC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=N/NC(=O)c1ccccc1O
InChIInChI=1S/C20H26N2O2/c1-14-8-7-13-20(3,4)17(14)12-11-15(2)21-22-19(24)16-9-5-6-10-18(16)23/h5-6,8-12,17,23H,7,13H2,1-4H3,(H,22,24)/b12-11+,21-15+/t17-/m1/s1
InChIKeyRHZLVRODLZIBEW-IBEDIEBJSA-N
XLogP4.44
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylideneamino]-1H-indole-3-carboxamide
CID 3478017
N-[(Z)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]pyridine-4-carboxamide
CID 7860603
1-phenyl-3-[(Z)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]urea
CID 40539368
(E)-5-cyclopropyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
CID 23539746
(E)-5-(dimethylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
CID 117068084
1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 152743365
2-hydroxy-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135472588
(Z,E)-N-(3-methylbutoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
CID 44626454
(E)-7-(2-methylsulfanylphenyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hept-1-en-3-one
CID 175525273
(2E,4E)-3-propan-2-yl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienal
CID 11230369
4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-chloroacetate
CID 90734680
(2E,4E,6E,8E)-7-iodo-3-methyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenenitrile
CID 11326830

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(E)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]benzamide?
The IUPAC name of 2-hydroxy-N-[(E)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]benzamide (CID 7244982) is 2-hydroxy-N-[(E)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]benzamide.
What is the SMILES notation for 2-hydroxy-N-[(E)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]benzamide?
The canonical SMILES for 2-hydroxy-N-[(E)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]benzamide is CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=N/NC(=O)c1ccccc1O.
What is the InChIKey of 2-hydroxy-N-[(E)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]benzamide?
The InChIKey is RHZLVRODLZIBEW-IBEDIEBJSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-14-8-7-13-20(3,4)17(14)12-11-15(2)21-22-19(24)16-9-5-6-10-18(16)23/h5-6,8-12,17,23H,7,13H2,1-4H3,(H,22,24)/b12-11+,21-15+/t17-/m1/s1.
What are the key properties of 2-hydroxy-N-[(E)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]benzamide?
2-hydroxy-N-[(E)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]benzamide has a molecular weight of 326.44 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(E)-[(E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]benzamide is sourced from PubChem (CID 7244982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).