[4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone

C14H19ClN2O — CID 53486748

IUPAC[4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(CCCCl)CC1
InChIInChI=1S/C14H19ClN2O/c15-7-4-8-16-9-11-17(12-10-16)14(18)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2
InChIKeyWCBZCTXOVGPSLU-UHFFFAOYSA-N
MW266.77 g/mol
LogP2.07
Rot. Bonds4

About [4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone

[4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone (PubChem CID 53486748) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is [4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone
PubChem CID53486748
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name[4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(CCCCl)CC1
InChIInChI=1S/C14H19ClN2O/c15-7-4-8-16-9-11-17(12-10-16)14(18)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2
InChIKeyWCBZCTXOVGPSLU-UHFFFAOYSA-N
XLogP2.07
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
3-(4-benzoylpiperazin-1-yl)propanoic acid
CID 2050697
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 78787888
phenyl-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 2090123
2-(4-benzoylpiperazin-1-yl)-1-phenylethanone
CID 3599210
(4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 63395617
[4-(2-chloroethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 39161623
[4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 39161614
phenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone
CID 138387446
[4-[(3R)-4-[4-[(2S)-4-(4-benzoylpiperazin-1-yl)-2-hydroxybutoxy]phenoxy]-3-hydroxybutyl]piperazin-1-yl]-phenylmethanone
CID 98311938
[4-(2-chloroethyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride
CID 82032366

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone (CID 53486748) is [4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(CCCCl)CC1.
What is the InChIKey of [4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone?
The InChIKey is WCBZCTXOVGPSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c15-7-4-8-16-9-11-17(12-10-16)14(18)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2.
What are the key properties of [4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone?
[4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone has a molecular weight of 266.77 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 53486748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).