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

C29H32N2O3 — CID 19243575

IUPAC1-benzoyl-5-[4-(2,3-dimethylphenoxy)butyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCc1cccc(OCCCCN2C(=O)C(C)CN(C(=O)c3ccccc3)c3ccccc32)c1C
InChIInChI=1S/C29H32N2O3/c1-21-12-11-17-27(23(21)3)34-19-10-9-18-30-25-15-7-8-16-26(25)31(20-22(2)28(30)32)29(33)24-13-5-4-6-14-24/h4-8,11-17,22H,9-10,18-20H2,1-3H3
InChIKeyFIWAUUSFIODDCB-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.79
Rot. Bonds7

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

1-benzoyl-5-[4-(2,3-dimethylphenoxy)butyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one (PubChem CID 19243575) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-benzoyl-5-[4-(2,3-dimethylphenoxy)butyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name1-benzoyl-5-[4-(2,3-dimethylphenoxy)butyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
PubChem CID19243575
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name1-benzoyl-5-[4-(2,3-dimethylphenoxy)butyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCc1cccc(OCCCCN2C(=O)C(C)CN(C(=O)c3ccccc3)c3ccccc32)c1C
InChIInChI=1S/C29H32N2O3/c1-21-12-11-17-27(23(21)3)34-19-10-9-18-30-25-15-7-8-16-26(25)31(20-22(2)28(30)32)29(33)24-13-5-4-6-14-24/h4-8,11-17,22H,9-10,18-20H2,1-3H3
InChIKeyFIWAUUSFIODDCB-UHFFFAOYSA-N
XLogP5.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butoxy-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 1619779
N-methyl-3-(2-methylpropoxy)-N-[2-(naphthalen-1-ylamino)-2-oxoethyl]benzamide
CID 9166825
3-Ethoxy-N-[2-(4-isobutyryl-piperazin-1-yl)-phenyl]-benzamide
CID 647588
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-(2,3-dimethylphenoxy)acetamide
CID 1256029
N-(6-Ethoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-N-(2-methoxy-benzyl)-benzamide
CID 1459213
N-[4-(4-acetyl-1-piperazinyl)phenyl]-3-(benzyloxy)benzamide
CID 2890469
N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-propan-2-yloxybenzamide
CID 2947141
N-[2-(4-methylpiperazin-1-yl)phenyl]-3-phenoxybenzamide
CID 8231712
2-(4-(4-(4-methoxyphenyl)piperazin-1-yl)butyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-1-one
CID 44582177
N-(2-aminoethyl)-N-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-(trifluoromethyl)benzamide;hydrochloride
CID 137656762
6-(4-Ethoxyphenyl)benzo[d][2]benzazepine-5,7-dione
CID 845690
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-3-methoxybenzamide
CID 2083572

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-5-[4-(2,3-dimethylphenoxy)butyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one?
The IUPAC name of 1-benzoyl-5-[4-(2,3-dimethylphenoxy)butyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one (CID 19243575) is 1-benzoyl-5-[4-(2,3-dimethylphenoxy)butyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 1-benzoyl-5-[4-(2,3-dimethylphenoxy)butyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 1-benzoyl-5-[4-(2,3-dimethylphenoxy)butyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one is Cc1cccc(OCCCCN2C(=O)C(C)CN(C(=O)c3ccccc3)c3ccccc32)c1C.
What is the InChIKey of 1-benzoyl-5-[4-(2,3-dimethylphenoxy)butyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one?
The InChIKey is FIWAUUSFIODDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-21-12-11-17-27(23(21)3)34-19-10-9-18-30-25-15-7-8-16-26(25)31(20-22(2)28(30)32)29(33)24-13-5-4-6-14-24/h4-8,11-17,22H,9-10,18-20H2,1-3H3.
What are the key properties of 1-benzoyl-5-[4-(2,3-dimethylphenoxy)butyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one?
1-benzoyl-5-[4-(2,3-dimethylphenoxy)butyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one has a molecular weight of 456.59 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-5-[4-(2,3-dimethylphenoxy)butyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 19243575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).