[4-(2-chloroethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone

C13H18ClN3O — CID 63394596

IUPAC[4-(2-chloroethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCCN(CCCl)CC1
InChIInChI=1S/C13H18ClN3O/c14-5-9-16-7-3-8-17(11-10-16)13(18)12-4-1-2-6-15-12/h1-2,4,6H,3,5,7-11H2
InChIKeyKJDQVAAYCQOVED-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.47
Rot. Bonds3

About [4-(2-chloroethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone

[4-(2-chloroethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone (PubChem CID 63394596) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is [4-(2-chloroethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[4-(2-chloroethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
PubChem CID63394596
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name[4-(2-chloroethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCCN(CCCl)CC1
InChIInChI=1S/C13H18ClN3O/c14-5-9-16-7-3-8-17(11-10-16)13(18)12-4-1-2-6-15-12/h1-2,4,6H,3,5,7-11H2
InChIKeyKJDQVAAYCQOVED-UHFFFAOYSA-N
XLogP1.47
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[4-(2-chloroethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63394874
6-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carbonitrile
CID 63750103
N-methyl-N-phenyl-2-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 47809870
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 30346280
[4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 134706799
2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110808251
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110816028
[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 95582482
(2-hydroxyphenyl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 108534823
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110808437
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 110807707
[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 90560712

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone (CID 63394596) is [4-(2-chloroethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1CCCN(CCCl)CC1.
What is the InChIKey of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone?
The InChIKey is KJDQVAAYCQOVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c14-5-9-16-7-3-8-17(11-10-16)13(18)12-4-1-2-6-15-12/h1-2,4,6H,3,5,7-11H2.
What are the key properties of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone?
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone has a molecular weight of 267.76 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 63394596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).