(3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone

C17H19ClN3O+ — CID 4745404

IUPAC(3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CC[NH+](Cc2cccnc2)CC1
InChIInChI=1S/C17H18ClN3O/c18-16-5-1-4-15(11-16)17(22)21-9-7-20(8-10-21)13-14-3-2-6-19-12-14/h1-6,11-12H,7-10,13H2/p+1
InChIKeyRRFYSZVSTXJJRH-UHFFFAOYSA-O
MW316.81 g/mol
LogP1.28
Rot. Bonds3

About (3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone

(3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone (PubChem CID 4745404) has the molecular formula C17H19ClN3O+ and a molecular weight of 316.81 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
PubChem CID4745404
Molecular FormulaC17H19ClN3O+
Molecular Weight316.81 g/mol
Exact Mass316.12
IUPAC Name(3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CC[NH+](Cc2cccnc2)CC1
InChIInChI=1S/C17H18ClN3O/c18-16-5-1-4-15(11-16)17(22)21-9-7-20(8-10-21)13-14-3-2-6-19-12-14/h1-6,11-12H,7-10,13H2/p+1
InChIKeyRRFYSZVSTXJJRH-UHFFFAOYSA-O
XLogP1.28
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
(3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744245
(5-bromo-3-pyridinyl)-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8642811
(3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone chloride
CID 18531723
(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748242
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 4748215
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile
CID 8623891
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
CID 3318786
1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9183493
[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 7364421
(2-methoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4744231

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone (CID 4745404) is (3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone is O=C(c1cccc(Cl)c1)N1CC[NH+](Cc2cccnc2)CC1.
What is the InChIKey of (3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is RRFYSZVSTXJJRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18ClN3O/c18-16-5-1-4-15(11-16)17(22)21-9-7-20(8-10-21)13-14-3-2-6-19-12-14/h1-6,11-12H,7-10,13H2/p+1.
What are the key properties of (3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone?
(3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 316.81 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 4745404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).