2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone

C22H26N2O3 — CID 38462830

IUPAC2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)c1
InChIInChI=1S/C22H26N2O3/c1-17-6-3-8-19(14-17)22(26)24-11-5-10-23(12-13-24)21(25)16-18-7-4-9-20(15-18)27-2/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3
InChIKeySZUIVTAZUAXBFX-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.92
Rot. Bonds4

About 2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone

2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 38462830) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID38462830
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)c1
InChIInChI=1S/C22H26N2O3/c1-17-6-3-8-19(14-17)22(26)24-11-5-10-23(12-13-24)21(25)16-18-7-4-9-20(15-18)27-2/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3
InChIKeySZUIVTAZUAXBFX-UHFFFAOYSA-N
XLogP2.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)piperazin-1-yl]ethanone
CID 48868393
[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134001201
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 38463044
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone
CID 108935035
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 48868562
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38388248
1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110816557
2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547620
N-[(3-methoxyphenyl)methyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 86923582
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 110809795
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 32531628
2-(3-methoxyphenyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798155

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone (CID 38462830) is 2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone is COc1cccc(CC(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is SZUIVTAZUAXBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-17-6-3-8-19(14-17)22(26)24-11-5-10-23(12-13-24)21(25)16-18-7-4-9-20(15-18)27-2/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3.
What are the key properties of 2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 366.46 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 38462830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).