3-methyl-5-[(3-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde

C19H20N2O2 — CID 19243458

IUPAC3-methyl-5-[(3-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
SMILESCc1cccc(CN2C(=O)C(C)CN(C=O)c3ccccc32)c1
InChIInChI=1S/C19H20N2O2/c1-14-6-5-7-16(10-14)12-21-18-9-4-3-8-17(18)20(13-22)11-15(2)19(21)23/h3-10,13,15H,11-12H2,1-2H3
InChIKeyZDQCBMUWSZQFCS-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.14
Rot. Bonds3

About 3-methyl-5-[(3-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde

3-methyl-5-[(3-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde (PubChem CID 19243458) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-methyl-5-[(3-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde.

Molecular Properties

Compound Name3-methyl-5-[(3-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
PubChem CID19243458
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name3-methyl-5-[(3-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
SMILESCc1cccc(CN2C(=O)C(C)CN(C=O)c3ccccc32)c1
InChIInChI=1S/C19H20N2O2/c1-14-6-5-7-16(10-14)12-21-18-9-4-3-8-17(18)20(13-22)11-15(2)19(21)23/h3-10,13,15H,11-12H2,1-2H3
InChIKeyZDQCBMUWSZQFCS-UHFFFAOYSA-N
XLogP3.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243459
(3R)-3-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 40899873
5-[(2-chlorophenyl)methyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243451
3-methyl-4-oxo-5-(3-phenylprop-2-enyl)-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 73403160
1-[(3-methylphenyl)methyl]-3-nitroso-3H-indol-2-one
CID 91934419
3-methyl-5-[4-(2-methylphenoxy)butyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243546
5-[3-(2-chlorophenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243531
3-methyl-4-oxo-5-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243496
(3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98346033
(2R)-7-bromo-2-methyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 170748360
1-[(3-methylphenyl)methyl]pyrrole-2,5-dione
CID 22989002
(3S)-1-benzyl-3-methyl-3,4-dihydroquinolin-2-one
CID 71351349

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(3-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The IUPAC name of 3-methyl-5-[(3-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde (CID 19243458) is 3-methyl-5-[(3-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde.
What is the SMILES notation for 3-methyl-5-[(3-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The canonical SMILES for 3-methyl-5-[(3-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde is Cc1cccc(CN2C(=O)C(C)CN(C=O)c3ccccc32)c1.
What is the InChIKey of 3-methyl-5-[(3-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The InChIKey is ZDQCBMUWSZQFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-14-6-5-7-16(10-14)12-21-18-9-4-3-8-17(18)20(13-22)11-15(2)19(21)23/h3-10,13,15H,11-12H2,1-2H3.
What are the key properties of 3-methyl-5-[(3-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
3-methyl-5-[(3-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde has a molecular weight of 308.38 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(3-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde is sourced from PubChem (CID 19243458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).