1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone

C20H21ClN2O2 — CID 110798191

IUPAC1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C20H21ClN2O2/c21-18-9-4-6-16(14-18)15-19(24)22-10-5-11-23(13-12-22)20(25)17-7-2-1-3-8-17/h1-4,6-9,14H,5,10-13,15H2
InChIKeyCGUKQRWZNDIDIU-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.26
Rot. Bonds3

About 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone

1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone (PubChem CID 110798191) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone
PubChem CID110798191
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C20H21ClN2O2/c21-18-9-4-6-16(14-18)15-19(24)22-10-5-11-23(13-12-22)20(25)17-7-2-1-3-8-17/h1-4,6-9,14H,5,10-13,15H2
InChIKeyCGUKQRWZNDIDIU-UHFFFAOYSA-N
XLogP3.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chlorophenyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110818175
2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809768
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818383
2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63309755
[4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119302772
4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one
CID 42366762
1-[4-(3-hydroxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 108534759
[3-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543500
2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 70741660
2-(3-chlorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 110818232
1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545580
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone?
The IUPAC name of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone (CID 110798191) is 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone.
What is the SMILES notation for 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone?
The canonical SMILES for 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone is O=C(Cc1cccc(Cl)c1)N1CCCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone?
The InChIKey is CGUKQRWZNDIDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c21-18-9-4-6-16(14-18)15-19(24)22-10-5-11-23(13-12-22)20(25)17-7-2-1-3-8-17/h1-4,6-9,14H,5,10-13,15H2.
What are the key properties of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone?
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone has a molecular weight of 356.85 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone is sourced from PubChem (CID 110798191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).