[4-(2-chloroethyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride

C12H17Cl2N3O — CID 82032366

IUPAC[4-(2-chloroethyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride
SMILESCl.O=C(c1cccnc1)N1CCN(CCCl)CC1
InChIInChI=1S/C12H16ClN3O.ClH/c13-3-5-15-6-8-16(9-7-15)12(17)11-2-1-4-14-10-11;/h1-2,4,10H,3,5-9H2;1H
InChIKeySAEIGYMZZKEDFI-UHFFFAOYSA-N
MW290.19 g/mol
LogP1.50
Rot. Bonds3

About [4-(2-chloroethyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride

[4-(2-chloroethyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride (PubChem CID 82032366) has the molecular formula C12H17Cl2N3O and a molecular weight of 290.19 g/mol. Its IUPAC name is [4-(2-chloroethyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-(2-chloroethyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride
PubChem CID82032366
Molecular FormulaC12H17Cl2N3O
Molecular Weight290.19 g/mol
Exact Mass289.07
IUPAC Name[4-(2-chloroethyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride
SMILESCl.O=C(c1cccnc1)N1CCN(CCCl)CC1
InChIInChI=1S/C12H16ClN3O.ClH/c13-3-5-15-6-8-16(9-7-15)12(17)11-2-1-4-14-10-11;/h1-2,4,10H,3,5-9H2;1H
InChIKeySAEIGYMZZKEDFI-UHFFFAOYSA-N
XLogP1.50
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 51.50
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-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 3268876
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 113073695
[4-(hydroxymethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 71063622
3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propanamide
CID 826549
[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 71788592
[4-(2-methylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 60590538
but-2-enedioic acid;3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propanamide
CID 171150767
2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 28706038
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63394874
[4-(2-hydroxybenzoyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 108533126
pyridin-3-yl-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 704367
[4-(2-chloroethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 39161623

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride?
The IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride (CID 82032366) is [4-(2-chloroethyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride.
What is the SMILES notation for [4-(2-chloroethyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride?
The canonical SMILES for [4-(2-chloroethyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride is Cl.O=C(c1cccnc1)N1CCN(CCCl)CC1.
What is the InChIKey of [4-(2-chloroethyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride?
The InChIKey is SAEIGYMZZKEDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O.ClH/c13-3-5-15-6-8-16(9-7-15)12(17)11-2-1-4-14-10-11;/h1-2,4,10H,3,5-9H2;1H.
What are the key properties of [4-(2-chloroethyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride?
[4-(2-chloroethyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride has a molecular weight of 290.19 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride is sourced from PubChem (CID 82032366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).