1-cyclohex-2-en-1-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C16H22N2 — CID 107388915

IUPAC1-cyclohex-2-en-1-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC1CN(C2C=CCCC2)c2ccccc2CN1
InChIInChI=1S/C16H22N2/c1-13-12-18(15-8-3-2-4-9-15)16-10-6-5-7-14(16)11-17-13/h3,5-8,10,13,15,17H,2,4,9,11-12H2,1H3
InChIKeyWIMWLNKTPCMOIX-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.09
Rot. Bonds1

About 1-cyclohex-2-en-1-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-cyclohex-2-en-1-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 107388915) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 1-cyclohex-2-en-1-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-cyclohex-2-en-1-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID107388915
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name1-cyclohex-2-en-1-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC1CN(C2C=CCCC2)c2ccccc2CN1
InChIInChI=1S/C16H22N2/c1-13-12-18(15-8-3-2-4-9-15)16-10-6-5-7-14(16)11-17-13/h3,5-8,10,13,15,17H,2,4,9,11-12H2,1H3
InChIKeyWIMWLNKTPCMOIX-UHFFFAOYSA-N
XLogP3.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82245847
(3R)-1-cyclohex-2-en-1-yl-3-methylpiperazine
CID 104975560
3-methyl-1-methylsulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 107388774
3-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82245846
1-(azetidin-1-yl)-2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107389144
2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107388600
N-cyclopropyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 107388751
2,2-dimethyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 107388590
(5S)-1-[(1R)-cyclohex-2-en-1-yl]-3,5-dimethyl-1,3-diazinan-2-one
CID 124672563
1-cyclohex-2-en-1-yl-3,5-dimethyl-1,3-diazinan-2-one
CID 90359164
(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-(oxolan-2-yl)methanone
CID 107388687
2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107388469

Frequently Asked Questions

What is the IUPAC name of 1-cyclohex-2-en-1-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-cyclohex-2-en-1-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 107388915) is 1-cyclohex-2-en-1-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-cyclohex-2-en-1-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-cyclohex-2-en-1-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is CC1CN(C2C=CCCC2)c2ccccc2CN1.
What is the InChIKey of 1-cyclohex-2-en-1-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is WIMWLNKTPCMOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-13-12-18(15-8-3-2-4-9-15)16-10-6-5-7-14(16)11-17-13/h3,5-8,10,13,15,17H,2,4,9,11-12H2,1H3.
What are the key properties of 1-cyclohex-2-en-1-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-cyclohex-2-en-1-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 242.37 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-2-en-1-yl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 107388915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).