(4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone

C17H18N2O — CID 63101076

IUPAC(4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCNCc3ccccc32)cc1
InChIInChI=1S/C17H18N2O/c1-13-6-8-14(9-7-13)17(20)19-11-10-18-12-15-4-2-3-5-16(15)19/h2-9,18H,10-12H2,1H3
InChIKeyMNISNSDHOMYMOX-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.75
Rot. Bonds1

About (4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone

(4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (PubChem CID 63101076) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is (4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone.

Molecular Properties

Compound Name(4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
PubChem CID63101076
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name(4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCNCc3ccccc32)cc1
InChIInChI=1S/C17H18N2O/c1-13-6-8-14(9-7-13)17(20)19-11-10-18-12-15-4-2-3-5-16(15)19/h2-9,18H,10-12H2,1H3
InChIKeyMNISNSDHOMYMOX-UHFFFAOYSA-N
XLogP2.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,5-dimethylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
CID 119521196
(4-methylthiophen-3-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79808011
1H-pyrazol-4-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 63100676
(5-hydroxy-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 63851022
(3-bromo-5-chlorophenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107939860
(5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 115737094
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one
CID 107990256
(2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107725080
(2,5-dimethoxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
CID 119521177
(4-methyl-2,3-dihydroquinoxalin-1-yl)-(4-methylphenyl)methanone
CID 110715085
piperidin-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79155023
azepan-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79151682

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The IUPAC name of (4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (CID 63101076) is (4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone.
What is the SMILES notation for (4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The canonical SMILES for (4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone is Cc1ccc(C(=O)N2CCNCc3ccccc32)cc1.
What is the InChIKey of (4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The InChIKey is MNISNSDHOMYMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-13-6-8-14(9-7-13)17(20)19-11-10-18-12-15-4-2-3-5-16(15)19/h2-9,18H,10-12H2,1H3.
What are the key properties of (4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
(4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone has a molecular weight of 266.34 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone is sourced from PubChem (CID 63101076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).