2-(2-chlorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone

C19H20ClN3O2 — CID 110798857

IUPAC2-(2-chlorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C19H20ClN3O2/c20-17-7-2-1-5-15(17)13-18(24)22-9-4-10-23(12-11-22)19(25)16-6-3-8-21-14-16/h1-3,5-8,14H,4,9-13H2
InChIKeyTUTULPQIGTZWGV-UHFFFAOYSA-N
MW357.84 g/mol
LogP2.65
Rot. Bonds3

About 2-(2-chlorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(2-chlorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110798857) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110798857
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name2-(2-chlorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C19H20ClN3O2/c20-17-7-2-1-5-15(17)13-18(24)22-9-4-10-23(12-11-22)19(25)16-6-3-8-21-14-16/h1-3,5-8,14H,4,9-13H2
InChIKeyTUTULPQIGTZWGV-UHFFFAOYSA-N
XLogP2.65
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromophenyl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 108924441
[4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 42215969
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 110798609
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 84550235
2-[4-oxo-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione
CID 108543457
(3,4-dichlorophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 39565978
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110808437
2-(2-chlorophenyl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]ethanone
CID 32528222
1-[4-(3-aminobenzoyl)piperazin-1-yl]-2-(2-chlorophenyl)ethanone;hydrochloride
CID 119754548
1-[4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-2-(2-chlorophenyl)ethanone
CID 119306674
3-(4-chlorophenyl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 110422121
3-(4-methylphenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798846

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 110798857) is 2-(2-chlorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone is O=C(Cc1ccccc1Cl)N1CCCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of 2-(2-chlorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is TUTULPQIGTZWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c20-17-7-2-1-5-15(17)13-18(24)22-9-4-10-23(12-11-22)19(25)16-6-3-8-21-14-16/h1-3,5-8,14H,4,9-13H2.
What are the key properties of 2-(2-chlorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(2-chlorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 357.84 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110798857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).