(E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)prop-2-en-1-one

C24H28N2O4 — CID 108935064

IUPAC(E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)/C=C/c3cccc(C)c3)CC2)cc1OC
InChIInChI=1S/C24H28N2O4/c1-18-6-4-7-19(16-18)8-11-23(27)25-12-5-13-26(15-14-25)24(28)20-9-10-21(29-2)22(17-20)30-3/h4,6-11,16-17H,5,12-15H2,1-3H3/b11-8+
InChIKeyNRGUKJWGYRDWRA-DHZHZOJOSA-N
MW408.50 g/mol
LogP3.40
Rot. Bonds5

About (E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)prop-2-en-1-one

(E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)prop-2-en-1-one (PubChem CID 108935064) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
PubChem CID108935064
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)/C=C/c3cccc(C)c3)CC2)cc1OC
InChIInChI=1S/C24H28N2O4/c1-18-6-4-7-19(16-18)8-11-23(27)25-12-5-13-26(15-14-25)24(28)20-9-10-21(29-2)22(17-20)30-3/h4,6-11,16-17H,5,12-15H2,1-3H3/b11-8+
InChIKeyNRGUKJWGYRDWRA-DHZHZOJOSA-N
XLogP3.40
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)prop-2-en-1-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

1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone
CID 108935035
(E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 108935060
[3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926884
(E)-3-cyclopentyl-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 108935081
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(2-bromophenyl)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 33007245
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
3-(3,4-dimethoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 38462463
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 74515015
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
(E)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 162351662

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)prop-2-en-1-one (CID 108935064) is (E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)prop-2-en-1-one is COc1ccc(C(=O)N2CCCN(C(=O)/C=C/c3cccc(C)c3)CC2)cc1OC.
What is the InChIKey of (E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?
The InChIKey is NRGUKJWGYRDWRA-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-18-6-4-7-19(16-18)8-11-23(27)25-12-5-13-26(15-14-25)24(28)20-9-10-21(29-2)22(17-20)30-3/h4,6-11,16-17H,5,12-15H2,1-3H3/b11-8+.
What are the key properties of (E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)prop-2-en-1-one?
(E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)prop-2-en-1-one has a molecular weight of 408.50 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 108935064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).