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

C19H22ClN2O2+ — CID 4744245

IUPAC(3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1cccc(C[NH+]2CCN(C(=O)c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C19H21ClN2O2/c1-24-18-7-2-4-15(12-18)14-21-8-10-22(11-9-21)19(23)16-5-3-6-17(20)13-16/h2-7,12-13H,8-11,14H2,1H3/p+1
InChIKeyDBROALISIWYMDJ-UHFFFAOYSA-O
MW345.85 g/mol
LogP1.89
Rot. Bonds4

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

(3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 4744245) has the molecular formula C19H22ClN2O2+ and a molecular weight of 345.85 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
PubChem CID4744245
Molecular FormulaC19H22ClN2O2+
Molecular Weight345.85 g/mol
Exact Mass345.14
IUPAC Name(3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1cccc(C[NH+]2CCN(C(=O)c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C19H21ClN2O2/c1-24-18-7-2-4-15(12-18)14-21-8-10-22(11-9-21)19(23)16-5-3-6-17(20)13-16/h2-7,12-13H,8-11,14H2,1H3/p+1
InChIKeyDBROALISIWYMDJ-UHFFFAOYSA-O
XLogP1.89
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(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-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone
CID 4744212
(3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4745404
(3-methoxyphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
CID 4754563
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate
CID 44661888
4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile
CID 8623891
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 5092977
1-[[3-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9183493
5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-methylbenzenesulfonamide
CID 9092845
(3-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone chloride
CID 18531723

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone (CID 4744245) is (3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone is COc1cccc(C[NH+]2CCN(C(=O)c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of (3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is DBROALISIWYMDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21ClN2O2/c1-24-18-7-2-4-15(12-18)14-21-8-10-22(11-9-21)19(23)16-5-3-6-17(20)13-16/h2-7,12-13H,8-11,14H2,1H3/p+1.
What are the key properties of (3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
(3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 345.85 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 4744245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).