1-benzoyl-3-methyl-5-[4-(4-propan-2-ylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one

C30H34N2O3 — CID 19243584

IUPAC1-benzoyl-3-methyl-5-[4-(4-propan-2-ylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCC1CN(C(=O)c2ccccc2)c2ccccc2N(CCCCOc2ccc(C(C)C)cc2)C1=O
InChIInChI=1S/C30H34N2O3/c1-22(2)24-15-17-26(18-16-24)35-20-10-9-19-31-27-13-7-8-14-28(27)32(21-23(3)29(31)33)30(34)25-11-5-4-6-12-25/h4-8,11-18,22-23H,9-10,19-21H2,1-3H3
InChIKeyJGDNCUHPAFJQMO-UHFFFAOYSA-N
MW470.61 g/mol
LogP6.30
Rot. Bonds8

About 1-benzoyl-3-methyl-5-[4-(4-propan-2-ylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one

1-benzoyl-3-methyl-5-[4-(4-propan-2-ylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one (PubChem CID 19243584) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is 1-benzoyl-3-methyl-5-[4-(4-propan-2-ylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name1-benzoyl-3-methyl-5-[4-(4-propan-2-ylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one
PubChem CID19243584
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC Name1-benzoyl-3-methyl-5-[4-(4-propan-2-ylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCC1CN(C(=O)c2ccccc2)c2ccccc2N(CCCCOc2ccc(C(C)C)cc2)C1=O
InChIInChI=1S/C30H34N2O3/c1-22(2)24-15-17-26(18-16-24)35-20-10-9-19-31-27-13-7-8-14-28(27)32(21-23(3)29(31)33)30(34)25-11-5-4-6-12-25/h4-8,11-18,22-23H,9-10,19-21H2,1-3H3
InChIKeyJGDNCUHPAFJQMO-UHFFFAOYSA-N
XLogP6.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzoyl-3-methyl-5-[4-(4-propan-2-ylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one with MolForge

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Launch Full Analysis

Related Compounds

1-benzoyl-3-methyl-5-[2-(4-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one
CID 19243670
1-benzoyl-3-methyl-5-[4-(4-methylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one
CID 19243566
1-benzoyl-5-[2-(4-methoxyphenoxy)ethyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
CID 19243669
1-benzoyl-5-[4-(2,3-dimethylphenoxy)butyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
CID 19243575
1-benzoyl-3-methyl-5-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-4-one
CID 19243606
5-[4-(4-methoxyphenoxy)butyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243562
1-benzoyl-5-[(2-fluorophenyl)methyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
CID 19243610
5-[2-(4-butan-2-ylphenoxy)ethyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243513
5-[3-(4-tert-butylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243542
3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid
CID 82097997
1-(4-propan-2-ylbenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691674
(2S,6R)-2,6-dimethyl-4-[4-(4-propan-2-ylphenoxy)butyl]morpholine
CID 2182392

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-3-methyl-5-[4-(4-propan-2-ylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one?
The IUPAC name of 1-benzoyl-3-methyl-5-[4-(4-propan-2-ylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one (CID 19243584) is 1-benzoyl-3-methyl-5-[4-(4-propan-2-ylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 1-benzoyl-3-methyl-5-[4-(4-propan-2-ylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 1-benzoyl-3-methyl-5-[4-(4-propan-2-ylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one is CC1CN(C(=O)c2ccccc2)c2ccccc2N(CCCCOc2ccc(C(C)C)cc2)C1=O.
What is the InChIKey of 1-benzoyl-3-methyl-5-[4-(4-propan-2-ylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one?
The InChIKey is JGDNCUHPAFJQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-22(2)24-15-17-26(18-16-24)35-20-10-9-19-31-27-13-7-8-14-28(27)32(21-23(3)29(31)33)30(34)25-11-5-4-6-12-25/h4-8,11-18,22-23H,9-10,19-21H2,1-3H3.
What are the key properties of 1-benzoyl-3-methyl-5-[4-(4-propan-2-ylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one?
1-benzoyl-3-methyl-5-[4-(4-propan-2-ylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one has a molecular weight of 470.61 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-3-methyl-5-[4-(4-propan-2-ylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 19243584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).