2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone

C18H26N2O — CID 107388600

IUPAC2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
SMILESCC1CN(C(=O)CC2CCCCC2)c2ccccc2CN1
InChIInChI=1S/C18H26N2O/c1-14-13-20(17-10-6-5-9-16(17)12-19-14)18(21)11-15-7-3-2-4-8-15/h5-6,9-10,14-15,19H,2-4,7-8,11-13H2,1H3
InChIKeyZKZXJVYVVGOANC-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.48
Rot. Bonds2

About 2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone

2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone (PubChem CID 107388600) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
PubChem CID107388600
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
SMILESCC1CN(C(=O)CC2CCCCC2)c2ccccc2CN1
InChIInChI=1S/C18H26N2O/c1-14-13-20(17-10-6-5-9-16(17)12-19-14)18(21)11-15-7-3-2-4-8-15/h5-6,9-10,14-15,19H,2-4,7-8,11-13H2,1H3
InChIKeyZKZXJVYVVGOANC-UHFFFAOYSA-N
XLogP3.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107388469
2-cycloheptyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone;hydrochloride
CID 119521215
2,2-dimethyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 107388590
N-cyclopropyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 107388751
(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-(oxolan-2-yl)methanone
CID 107388687
3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 107388759
3-methyl-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 107388767
furan-2-yl-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388672
(6-methyl-2-pyridinyl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388638
(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-pyridin-2-ylmethanone
CID 107388591
1-(azetidin-1-yl)-2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107389144
(2-chlorofuran-3-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388653

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone?
The IUPAC name of 2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone (CID 107388600) is 2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone.
What is the SMILES notation for 2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone?
The canonical SMILES for 2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone is CC1CN(C(=O)CC2CCCCC2)c2ccccc2CN1.
What is the InChIKey of 2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone?
The InChIKey is ZKZXJVYVVGOANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-14-13-20(17-10-6-5-9-16(17)12-19-14)18(21)11-15-7-3-2-4-8-15/h5-6,9-10,14-15,19H,2-4,7-8,11-13H2,1H3.
What are the key properties of 2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone?
2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone has a molecular weight of 286.42 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone is sourced from PubChem (CID 107388600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).