2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone

C19H22ClN3O — CID 70741660

IUPAC2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C19H22ClN3O/c20-18-4-1-3-17(13-18)14-19(24)23-10-2-9-22(11-12-23)15-16-5-7-21-8-6-16/h1,3-8,13H,2,9-12,14-15H2
InChIKeyAGUBYAYYCFFGNU-UHFFFAOYSA-N
MW343.86 g/mol
LogP3.01
Rot. Bonds4

About 2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone

2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 70741660) has the molecular formula C19H22ClN3O and a molecular weight of 343.86 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID70741660
Molecular FormulaC19H22ClN3O
Molecular Weight343.86 g/mol
Exact Mass343.15
IUPAC Name2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C19H22ClN3O/c20-18-4-1-3-17(13-18)14-19(24)23-10-2-9-22(11-12-23)15-16-5-7-21-8-6-16/h1,3-8,13H,2,9-12,14-15H2
InChIKeyAGUBYAYYCFFGNU-UHFFFAOYSA-N
XLogP3.01
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenyl)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone
CID 71988771
2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63309755
2-(5-chloro-1-benzothiophen-3-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 3364582
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone
CID 110798191
2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]acetonitrile
CID 63336887
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone
CID 63308156
acetaldehyde;N-[(3-chlorophenyl)methyl]formamide;1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-pyridin-4-ylethanone;ethane
CID 142251636
2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809768
4-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119832689
2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-N'-hydroxyethanimidamide
CID 77011840
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 118762638
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-(pyridin-4-ylmethoxy)phenyl]methanone
CID 36998498

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone (CID 70741660) is 2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone is O=C(Cc1cccc(Cl)c1)N1CCCN(Cc2ccncc2)CC1.
What is the InChIKey of 2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is AGUBYAYYCFFGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O/c20-18-4-1-3-17(13-18)14-19(24)23-10-2-9-22(11-12-23)15-16-5-7-21-8-6-16/h1,3-8,13H,2,9-12,14-15H2.
What are the key properties of 2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone?
2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 343.86 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 70741660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).