(3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone

C14H20ClN2O+ — CID 4743763

IUPAC(3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone
SMILESCC(C)[NH+]1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H19ClN2O/c1-11(2)16-6-8-17(9-7-16)14(18)12-4-3-5-13(15)10-12/h3-5,10-11H,6-9H2,1-2H3/p+1
InChIKeyUJJGVQLSQHGWHS-UHFFFAOYSA-O
MW267.78 g/mol
LogP1.09
Rot. Bonds2

About (3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone

(3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone (PubChem CID 4743763) has the molecular formula C14H20ClN2O+ and a molecular weight of 267.78 g/mol. Its IUPAC name is (3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone
PubChem CID4743763
Molecular FormulaC14H20ClN2O+
Molecular Weight267.78 g/mol
Exact Mass267.13
IUPAC Name(3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone
SMILESCC(C)[NH+]1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H19ClN2O/c1-11(2)16-6-8-17(9-7-16)14(18)12-4-3-5-13(15)10-12/h3-5,10-11H,6-9H2,1-2H3/p+1
InChIKeyUJJGVQLSQHGWHS-UHFFFAOYSA-O
XLogP1.09
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-benzhydrylpiperazin-4-ium-1-yl)-(3-chlorophenyl)methanone chloride
CID 43834597
(2R)-2-amino-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119278856
2-[4-(3-chlorobenzoyl)piperazin-1-yl]propanoic acid
CID 62317082
[4-(1-chloroethyl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 106839026
(3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone chloride
CID 18531723
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 4558593
N-[3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 33140395
[4-(azepan-1-ium-1-yl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 5185117
(3-chlorophenyl)-[4-(2-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 136515481
4-amino-1-[4-(3-chlorobenzoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120559709
(3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744245
(3-chlorophenyl)-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26181358

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of (3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone (CID 4743763) is (3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for (3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for (3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone is CC(C)[NH+]1CCN(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of (3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone?
The InChIKey is UJJGVQLSQHGWHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19ClN2O/c1-11(2)16-6-8-17(9-7-16)14(18)12-4-3-5-13(15)10-12/h3-5,10-11H,6-9H2,1-2H3/p+1.
What are the key properties of (3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone?
(3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone has a molecular weight of 267.78 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 4743763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).