[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone

C17H18ClN3O2 — CID 31619646

IUPAC[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
SMILESO=C(c1cc[n+]([O-])cc1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H18ClN3O2/c18-16-3-1-2-14(12-16)13-19-8-10-20(11-9-19)17(22)15-4-6-21(23)7-5-15/h1-7,12H,8-11,13H2
InChIKeyCPZMYCWONBZPGL-UHFFFAOYSA-N
MW331.80 g/mol
LogP1.93
Rot. Bonds3

About [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone (PubChem CID 31619646) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone.

Molecular Properties

Compound Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
PubChem CID31619646
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
SMILESO=C(c1cc[n+]([O-])cc1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H18ClN3O2/c18-16-3-1-2-14(12-16)13-19-8-10-20(11-9-19)17(22)15-4-6-21(23)7-5-15/h1-7,12H,8-11,13H2
InChIKeyCPZMYCWONBZPGL-UHFFFAOYSA-N
XLogP1.93
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 9183476
1,3-benzodioxol-5-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642805
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 19323545
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
CID 19323523
ethyl N-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate
CID 9183458
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-(pyridin-4-ylmethoxy)phenyl]methanone
CID 36998498
(3-chlorophenyl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 873489
3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid
CID 122028664
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19323616
(5-bromo-2-fluorophenyl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642632
(2-chloro-5-methylsulfonylphenyl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 78788996

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
The IUPAC name of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone (CID 31619646) is [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone.
What is the SMILES notation for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
The canonical SMILES for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone is O=C(c1cc[n+]([O-])cc1)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
The InChIKey is CPZMYCWONBZPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c18-16-3-1-2-14(12-16)13-19-8-10-20(11-9-19)17(22)15-4-6-21(23)7-5-15/h1-7,12H,8-11,13H2.
What are the key properties of [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone has a molecular weight of 331.80 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone is sourced from PubChem (CID 31619646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).