2-[4-[2-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]phenoxy]acetonitrile

C22H22ClN3O3 — CID 86935180

IUPAC2-[4-[2-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(CC(=O)N2CCCN(C(=O)c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C22H22ClN3O3/c23-20-5-2-1-4-19(20)22(28)26-12-3-11-25(13-14-26)21(27)16-17-6-8-18(9-7-17)29-15-10-24/h1-2,4-9H,3,11-16H2
InChIKeyMCXLPJOFUSPHTI-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.16
Rot. Bonds5

About 2-[4-[2-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]phenoxy]acetonitrile

2-[4-[2-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]phenoxy]acetonitrile (PubChem CID 86935180) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 2-[4-[2-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]phenoxy]acetonitrile
PubChem CID86935180
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name2-[4-[2-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(CC(=O)N2CCCN(C(=O)c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C22H22ClN3O3/c23-20-5-2-1-4-19(20)22(28)26-12-3-11-25(13-14-26)21(27)16-17-6-8-18(9-7-17)29-15-10-24/h1-2,4-9H,3,11-16H2
InChIKeyMCXLPJOFUSPHTI-UHFFFAOYSA-N
XLogP3.16
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]phenoxy]acetonitrile with MolForge

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Related Compounds

3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile
CID 108533017
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545578
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 78880225
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 110365468
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 108534002
2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705329
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110808271
1-[4-[[4-(2-chlorobenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 42861895
1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108545109
2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849849
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2-chlorophenoxy)ethanone
CID 39712498
2-(1-aminocyclobutyl)-1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 91659714

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[2-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]phenoxy]acetonitrile (CID 86935180) is 2-[4-[2-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[2-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[2-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]phenoxy]acetonitrile is N#CCOc1ccc(CC(=O)N2CCCN(C(=O)c3ccccc3Cl)CC2)cc1.
What is the InChIKey of 2-[4-[2-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]phenoxy]acetonitrile?
The InChIKey is MCXLPJOFUSPHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c23-20-5-2-1-4-19(20)22(28)26-12-3-11-25(13-14-26)21(27)16-17-6-8-18(9-7-17)29-15-10-24/h1-2,4-9H,3,11-16H2.
What are the key properties of 2-[4-[2-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]phenoxy]acetonitrile?
2-[4-[2-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]phenoxy]acetonitrile has a molecular weight of 411.89 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]phenoxy]acetonitrile is sourced from PubChem (CID 86935180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).