azepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone

C24H31N3O2 — CID 18835267

IUPACazepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone
SMILESCc1c(C(=O)N2CCCCCC2)oc2c1/C(=N\Nc1ccccc1)CC(C)(C)C2
InChIInChI=1S/C24H31N3O2/c1-17-21-19(26-25-18-11-7-6-8-12-18)15-24(2,3)16-20(21)29-22(17)23(28)27-13-9-4-5-10-14-27/h6-8,11-12,25H,4-5,9-10,13-16H2,1-3H3/b26-19-
InChIKeyNDIVQNUKKACHKC-XHPQRKPJSA-N
MW393.53 g/mol
LogP5.39
Rot. Bonds3

About azepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone

azepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone (PubChem CID 18835267) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is azepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone
PubChem CID18835267
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Nameazepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone
SMILESCc1c(C(=O)N2CCCCCC2)oc2c1/C(=N\Nc1ccccc1)CC(C)(C)C2
InChIInChI=1S/C24H31N3O2/c1-17-21-19(26-25-18-11-7-6-8-12-18)15-24(2,3)16-20(21)29-22(17)23(28)27-13-9-4-5-10-14-27/h6-8,11-12,25H,4-5,9-10,13-16H2,1-3H3/b26-19-
InChIKeyNDIVQNUKKACHKC-XHPQRKPJSA-N
XLogP5.39
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835306
(3,5-dimethylphenyl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate
CID 18835226
(4Z)-N-(4-acetylphenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835310
(4Z)-N-(2,4-dimethylphenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835221
(4Z)-N'-(3-chlorobenzoyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carbohydrazide
CID 18835326
(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-N-[2-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835245
[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 6228930
(4Z)-3,6,6-trimethyl-N-(2-nitrophenyl)-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835300
(4Z)-N-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835280
(2-methylquinolin-8-yl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate
CID 18835343
[(Z)-[3,6,6-trimethyl-2-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]thiourea
CID 18835603
[(Z)-[3,6,6-trimethyl-2-(4-methylpiperidine-1-carbonyl)-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
CID 18835701

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone?
The IUPAC name of azepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone (CID 18835267) is azepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone is Cc1c(C(=O)N2CCCCCC2)oc2c1/C(=N\Nc1ccccc1)CC(C)(C)C2.
What is the InChIKey of azepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone?
The InChIKey is NDIVQNUKKACHKC-XHPQRKPJSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-17-21-19(26-25-18-11-7-6-8-12-18)15-24(2,3)16-20(21)29-22(17)23(28)27-13-9-4-5-10-14-27/h6-8,11-12,25H,4-5,9-10,13-16H2,1-3H3/b26-19-.
What are the key properties of azepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone?
azepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone has a molecular weight of 393.53 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 18835267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).