N-(3-chloro-2-methylphenyl)-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide

C19H24ClN6O2+ — CID 9035450

IUPACN-(3-chloro-2-methylphenyl)-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)C[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H23ClN6O2/c1-14-15(20)4-2-5-16(14)24-17(27)12-23-18(28)13-25-8-10-26(11-9-25)19-21-6-3-7-22-19/h2-7H,8-13H2,1H3,(H,23,28)(H,24,27)/p+1
InChIKeyKOEQOKDAAXNSBT-UHFFFAOYSA-O
MW403.89 g/mol
LogP-0.10
Rot. Bonds6

About N-(3-chloro-2-methylphenyl)-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide

N-(3-chloro-2-methylphenyl)-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide (PubChem CID 9035450) has the molecular formula C19H24ClN6O2+ and a molecular weight of 403.89 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
PubChem CID9035450
Molecular FormulaC19H24ClN6O2+
Molecular Weight403.89 g/mol
Exact Mass403.16
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)C[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H23ClN6O2/c1-14-15(20)4-2-5-16(14)24-17(27)12-23-18(28)13-25-8-10-26(11-9-25)19-21-6-3-7-22-19/h2-7H,8-13H2,1H3,(H,23,28)(H,24,27)/p+1
InChIKeyKOEQOKDAAXNSBT-UHFFFAOYSA-O
XLogP-0.10
TPSA91.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 9028740
N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435108
N-(3-chlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542873
N-(3-chloro-2-methylphenyl)-2-morpholin-4-ium-4-ylacetamide
CID 6993865
N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanamide
CID 111207614
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-hydroxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 7165141
2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N-(3-chloro-2-methylphenyl)acetamide
CID 11935823
N-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542754
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 27676992
N-(4-acetylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7436916

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide (CID 9035450) is N-(3-chloro-2-methylphenyl)-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide is Cc1c(Cl)cccc1NC(=O)CNC(=O)C[NH+]1CCN(c2ncccn2)CC1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide?
The InChIKey is KOEQOKDAAXNSBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23ClN6O2/c1-14-15(20)4-2-5-16(14)24-17(27)12-23-18(28)13-25-8-10-26(11-9-25)19-21-6-3-7-22-19/h2-7H,8-13H2,1H3,(H,23,28)(H,24,27)/p+1.
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide?
N-(3-chloro-2-methylphenyl)-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide has a molecular weight of 403.89 g/mol, XLogP of -0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]amino]acetamide is sourced from PubChem (CID 9035450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).