N-(3-chloro-2-methylphenyl)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide

C23H30ClN4O2+ — CID 9028740

IUPACN-(3-chloro-2-methylphenyl)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide
SMILESCc1cccc(N2CC[NH+](CC(=O)NCC(=O)Nc3cccc(Cl)c3C)CC2)c1C
InChIInChI=1S/C23H29ClN4O2/c1-16-6-4-9-21(17(16)2)28-12-10-27(11-13-28)15-23(30)25-14-22(29)26-20-8-5-7-19(24)18(20)3/h4-9H,10-15H2,1-3H3,(H,25,30)(H,26,29)/p+1
InChIKeyPWLQVSZBWZLQOT-UHFFFAOYSA-O
MW429.97 g/mol
LogP1.73
Rot. Bonds6

About N-(3-chloro-2-methylphenyl)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide

N-(3-chloro-2-methylphenyl)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide (PubChem CID 9028740) has the molecular formula C23H30ClN4O2+ and a molecular weight of 429.97 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide
PubChem CID9028740
Molecular FormulaC23H30ClN4O2+
Molecular Weight429.97 g/mol
Exact Mass429.21
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide
SMILESCc1cccc(N2CC[NH+](CC(=O)NCC(=O)Nc3cccc(Cl)c3C)CC2)c1C
InChIInChI=1S/C23H29ClN4O2/c1-16-6-4-9-21(17(16)2)28-12-10-27(11-13-28)15-23(30)25-14-22(29)26-20-8-5-7-19(24)18(20)3/h4-9H,10-15H2,1-3H3,(H,25,30)(H,26,29)/p+1
InChIKeyPWLQVSZBWZLQOT-UHFFFAOYSA-O
XLogP1.73
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-acetylpiperazin-1-ium-1-yl)acetyl]amino]-N-(3-chloro-2-methylphenyl)acetamide
CID 9033863
N-(3-chloro-2-methylphenyl)-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
CID 9035450
2-[[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 8704572
N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435108
N-(3-chloro-2-methylphenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 6465296
N-(5-chloro-2-fluorophenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582798
N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582982
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8704673
N-(2,3-dimethylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 2060925
1-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8530704
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9338756
2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate
CID 42182596

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide (CID 9028740) is N-(3-chloro-2-methylphenyl)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide is Cc1cccc(N2CC[NH+](CC(=O)NCC(=O)Nc3cccc(Cl)c3C)CC2)c1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide?
The InChIKey is PWLQVSZBWZLQOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29ClN4O2/c1-16-6-4-9-21(17(16)2)28-12-10-27(11-13-28)15-23(30)25-14-22(29)26-20-8-5-7-19(24)18(20)3/h4-9H,10-15H2,1-3H3,(H,25,30)(H,26,29)/p+1.
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide?
N-(3-chloro-2-methylphenyl)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide has a molecular weight of 429.97 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide is sourced from PubChem (CID 9028740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).