3-methyl-4-(2-propan-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C15H20N2O3 — CID 115949461

IUPAC3-methyl-4-(2-propan-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC(C)OCC(=O)N1Cc2ccccc2NC(=O)C1C
InChIInChI=1S/C15H20N2O3/c1-10(2)20-9-14(18)17-8-12-6-4-5-7-13(12)16-15(19)11(17)3/h4-7,10-11H,8-9H2,1-3H3,(H,16,19)
InChIKeyIKIJBBBKUZCJKF-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.78
Rot. Bonds3

About 3-methyl-4-(2-propan-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

3-methyl-4-(2-propan-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 115949461) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-methyl-4-(2-propan-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-methyl-4-(2-propan-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID115949461
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-methyl-4-(2-propan-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC(C)OCC(=O)N1Cc2ccccc2NC(=O)C1C
InChIInChI=1S/C15H20N2O3/c1-10(2)20-9-14(18)17-8-12-6-4-5-7-13(12)16-15(19)11(17)3/h4-7,10-11H,8-9H2,1-3H3,(H,16,19)
InChIKeyIKIJBBBKUZCJKF-UHFFFAOYSA-N
XLogP1.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-(2-methylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365688
4-(cyclopropanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365388
4-(cyclohexanecarbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365938
(3S)-N,N-dimethyl-2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293110
4-hexa-2,4-dienoyl-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 77066528
2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292691
3-methyl-4-(3-methylfuran-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365179
4-(5-chlorothiophene-2-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365287
3-methyl-4-(1-methylpyrazole-4-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365842
3-methyl-4-(thiane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 80595640
3-methyl-4-(2-methylthiolane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 81453142
3-methyl-2-oxo-N-[1-(4-pyridin-4-ylphenyl)ethyl]-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 154849700

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-propan-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-methyl-4-(2-propan-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 115949461) is 3-methyl-4-(2-propan-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-methyl-4-(2-propan-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-methyl-4-(2-propan-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC(C)OCC(=O)N1Cc2ccccc2NC(=O)C1C.
What is the InChIKey of 3-methyl-4-(2-propan-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is IKIJBBBKUZCJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10(2)20-9-14(18)17-8-12-6-4-5-7-13(12)16-15(19)11(17)3/h4-7,10-11H,8-9H2,1-3H3,(H,16,19).
What are the key properties of 3-methyl-4-(2-propan-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
3-methyl-4-(2-propan-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 276.34 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-propan-2-yloxyacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 115949461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).