N-(2,4-dichlorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C21H27Cl2N3O2+2 — CID 8997117

IUPACN-(2,4-dichlorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+](CC(=O)Nc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C21H25Cl2N3O2/c1-15-3-6-20(28-2)16(11-15)13-25-7-9-26(10-8-25)14-21(27)24-19-5-4-17(22)12-18(19)23/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,27)/p+2
InChIKeyUKYHXYGRALNGHE-UHFFFAOYSA-P
MW424.37 g/mol
LogP1.23
Rot. Bonds6

About N-(2,4-dichlorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-(2,4-dichlorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8997117) has the molecular formula C21H27Cl2N3O2+2 and a molecular weight of 424.37 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8997117
Molecular FormulaC21H27Cl2N3O2+2
Molecular Weight424.37 g/mol
Exact Mass423.15
IUPAC NameN-(2,4-dichlorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+](CC(=O)Nc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C21H25Cl2N3O2/c1-15-3-6-20(28-2)16(11-15)13-25-7-9-26(10-8-25)14-21(27)24-19-5-4-17(22)12-18(19)23/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,27)/p+2
InChIKeyUKYHXYGRALNGHE-UHFFFAOYSA-P
XLogP1.23
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997041
N-(2-fluoro-4-methylphenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997285
N-(3,5-dichloro-2-pyridinyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997695
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8795376
N-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997053
2-[(2,4-dichlorophenyl)carbamoylamino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 47032016
2-(azocan-1-ium-1-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 8583722
N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997867
methyl (2S,3R)-2-[[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8997792
N-(2,4-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2655419
N-(2-chloro-4-methylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8760633
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-(2-chloro-4-methylphenyl)acetamide
CID 9136429

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2,4-dichlorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8997117) is N-(2,4-dichlorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is COc1ccc(C)cc1C[NH+]1CC[NH+](CC(=O)Nc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of N-(2,4-dichlorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is UKYHXYGRALNGHE-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H25Cl2N3O2/c1-15-3-6-20(28-2)16(11-15)13-25-7-9-26(10-8-25)14-21(27)24-19-5-4-17(22)12-18(19)23/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,27)/p+2.
What are the key properties of N-(2,4-dichlorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2,4-dichlorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 424.37 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8997117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).