4-[4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-1,4-diazepan-1-yl]benzonitrile

C22H24BrN3O3 — CID 55716252

IUPAC4-[4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-1,4-diazepan-1-yl]benzonitrile
SMILESCCOc1c(Br)cc(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1OC
InChIInChI=1S/C22H24BrN3O3/c1-3-29-21-19(23)13-17(14-20(21)28-2)22(27)26-10-4-9-25(11-12-26)18-7-5-16(15-24)6-8-18/h5-8,13-14H,3-4,9-12H2,1-2H3
InChIKeyHOGUXPOXHVCUMA-UHFFFAOYSA-N
MW458.36 g/mol
LogP4.08
Rot. Bonds5

About 4-[4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-1,4-diazepan-1-yl]benzonitrile

4-[4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55716252) has the molecular formula C22H24BrN3O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is 4-[4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID55716252
Molecular FormulaC22H24BrN3O3
Molecular Weight458.36 g/mol
Exact Mass457.10
IUPAC Name4-[4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-1,4-diazepan-1-yl]benzonitrile
SMILESCCOc1c(Br)cc(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1OC
InChIInChI=1S/C22H24BrN3O3/c1-3-29-21-19(23)13-17(14-20(21)28-2)22(27)26-10-4-9-25(11-12-26)18-7-5-16(15-24)6-8-18/h5-8,13-14H,3-4,9-12H2,1-2H3
InChIKeyHOGUXPOXHVCUMA-UHFFFAOYSA-N
XLogP4.08
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-1,4-diazepan-1-yl]benzonitrile 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

2-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-2,6-dimethoxyphenoxy]acetamide
CID 55715861
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043
4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716157
(3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 55822321
(3-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400084
1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427057
(3-bromo-4-ethoxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42022240
[1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-phenylmethanone
CID 33362988
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199641
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride
CID 119516703
[(3R)-3-aminopiperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 124623012
4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 32500986

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-1,4-diazepan-1-yl]benzonitrile (CID 55716252) is 4-[4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-1,4-diazepan-1-yl]benzonitrile is CCOc1c(Br)cc(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1OC.
What is the InChIKey of 4-[4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is HOGUXPOXHVCUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3/c1-3-29-21-19(23)13-17(14-20(21)28-2)22(27)26-10-4-9-25(11-12-26)18-7-5-16(15-24)6-8-18/h5-8,13-14H,3-4,9-12H2,1-2H3.
What are the key properties of 4-[4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-1,4-diazepan-1-yl]benzonitrile?
4-[4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 458.36 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55716252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).