(3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone

C21H26ClN2O3+ — CID 8641664

IUPAC(3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1cc(C(=O)N2CC[NH+](Cc3ccccc3C)CC2)cc(Cl)c1OC
InChIInChI=1S/C21H25ClN2O3/c1-15-6-4-5-7-16(15)14-23-8-10-24(11-9-23)21(25)17-12-18(22)20(27-3)19(13-17)26-2/h4-7,12-13H,8-11,14H2,1-3H3/p+1
InChIKeyOFEOLUJQONUKPW-UHFFFAOYSA-O
MW389.90 g/mol
LogP2.21
Rot. Bonds5

About (3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone

(3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 8641664) has the molecular formula C21H26ClN2O3+ and a molecular weight of 389.90 g/mol. Its IUPAC name is (3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
PubChem CID8641664
Molecular FormulaC21H26ClN2O3+
Molecular Weight389.90 g/mol
Exact Mass389.16
IUPAC Name(3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1cc(C(=O)N2CC[NH+](Cc3ccccc3C)CC2)cc(Cl)c1OC
InChIInChI=1S/C21H25ClN2O3/c1-15-6-4-5-7-16(15)14-23-8-10-24(11-9-23)21(25)17-12-18(22)20(27-3)19(13-17)26-2/h4-7,12-13H,8-11,14H2,1-3H3/p+1
InChIKeyOFEOLUJQONUKPW-UHFFFAOYSA-O
XLogP2.21
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone with MolForge

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Related Compounds

[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 7405247
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
CID 8641621
(3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 6958857
(2-methoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4215728
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116501
[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754056
(4-benzylpiperazin-1-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 9338329
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3685040
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 8597251
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride
CID 28752
(3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9092139
(3-chloro-4,5-dimethoxyphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 9082279

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone (CID 8641664) is (3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone is COc1cc(C(=O)N2CC[NH+](Cc3ccccc3C)CC2)cc(Cl)c1OC.
What is the InChIKey of (3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is OFEOLUJQONUKPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25ClN2O3/c1-15-6-4-5-7-16(15)14-23-8-10-24(11-9-23)21(25)17-12-18(22)20(27-3)19(13-17)26-2/h4-7,12-13H,8-11,14H2,1-3H3/p+1.
What are the key properties of (3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone?
(3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 389.90 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 8641664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).