(2,5-dimethylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride

C18H21ClN2O — CID 119521196

IUPAC(2,5-dimethylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
SMILESCc1ccc(C)c(C(=O)N2CCNCc3ccccc32)c1.Cl
InChIInChI=1S/C18H20N2O.ClH/c1-13-7-8-14(2)16(11-13)18(21)20-10-9-19-12-15-5-3-4-6-17(15)20;/h3-8,11,19H,9-10,12H2,1-2H3;1H
InChIKeyRVZXHWLEGCYPET-UHFFFAOYSA-N
MW316.83 g/mol
LogP3.48
Rot. Bonds1

About (2,5-dimethylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride

(2,5-dimethylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride (PubChem CID 119521196) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(2,5-dimethylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
PubChem CID119521196
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name(2,5-dimethylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
SMILESCc1ccc(C)c(C(=O)N2CCNCc3ccccc32)c1.Cl
InChIInChI=1S/C18H20N2O.ClH/c1-13-7-8-14(2)16(11-13)18(21)20-10-9-19-12-15-5-3-4-6-17(15)20;/h3-8,11,19H,9-10,12H2,1-2H3;1H
InChIKeyRVZXHWLEGCYPET-UHFFFAOYSA-N
XLogP3.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 63101076
(4-methylthiophen-3-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79808011
(2,5-dimethoxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
CID 119521177
(2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107725080
(3-fluoro-4-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 64951302
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one
CID 107990256
3-(2-methylphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 119521252
(5-hydroxy-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 63851022
(5-bromo-2-methylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 65307202
1H-pyrazol-4-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 63100676
(5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 115737094
(3-bromo-5-chlorophenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107939860

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride?
The IUPAC name of (2,5-dimethylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride (CID 119521196) is (2,5-dimethylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (2,5-dimethylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride?
The canonical SMILES for (2,5-dimethylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride is Cc1ccc(C)c(C(=O)N2CCNCc3ccccc32)c1.Cl.
What is the InChIKey of (2,5-dimethylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride?
The InChIKey is RVZXHWLEGCYPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O.ClH/c1-13-7-8-14(2)16(11-13)18(21)20-10-9-19-12-15-5-3-4-6-17(15)20;/h3-8,11,19H,9-10,12H2,1-2H3;1H.
What are the key properties of (2,5-dimethylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride?
(2,5-dimethylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride has a molecular weight of 316.83 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119521196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).