1-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)urea

C13H20ClN4O2+ — CID 7470131

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)urea
SMILESCOc1ccc(Cl)cc1NC(=O)NN1CC[NH+](C)CC1
InChIInChI=1S/C13H19ClN4O2/c1-17-5-7-18(8-6-17)16-13(19)15-11-9-10(14)3-4-12(11)20-2/h3-4,9H,5-8H2,1-2H3,(H2,15,16,19)/p+1
InChIKeyGGLUGQLEFKUKBV-UHFFFAOYSA-O
MW299.78 g/mol
LogP0.22
Rot. Bonds3

About 1-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)urea

1-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)urea (PubChem CID 7470131) has the molecular formula C13H20ClN4O2+ and a molecular weight of 299.78 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)urea
PubChem CID7470131
Molecular FormulaC13H20ClN4O2+
Molecular Weight299.78 g/mol
Exact Mass299.13
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)urea
SMILESCOc1ccc(Cl)cc1NC(=O)NN1CC[NH+](C)CC1
InChIInChI=1S/C13H19ClN4O2/c1-17-5-7-18(8-6-17)16-13(19)15-11-9-10(14)3-4-12(11)20-2/h3-4,9H,5-8H2,1-2H3,(H2,15,16,19)/p+1
InChIKeyGGLUGQLEFKUKBV-UHFFFAOYSA-O
XLogP0.22
TPSA58.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazin-1-yl)urea
CID 971253
3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550581
2-(4-acetylpiperazin-1-ium-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2101557
N-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 3341998
methyl 4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazine-1-carboxylate
CID 108875630
1-(2-methoxy-5-methylphenyl)-3-morpholin-4-ylurea
CID 972139
1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea
CID 108864649
1-(5-chloro-2-methoxyphenyl)-3-prop-1-en-2-ylurea
CID 108910159
2-(2,4-dichlorophenyl)-N-(4-methylpiperazin-4-ium-1-yl)acetamide
CID 9204698
1-(5-chloro-2-methoxyphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 2225448
5-chloro-2-methoxy-N-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 6977940
methyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]acetate
CID 108875604

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)urea (CID 7470131) is 1-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)urea is COc1ccc(Cl)cc1NC(=O)NN1CC[NH+](C)CC1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)urea?
The InChIKey is GGLUGQLEFKUKBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19ClN4O2/c1-17-5-7-18(8-6-17)16-13(19)15-11-9-10(14)3-4-12(11)20-2/h3-4,9H,5-8H2,1-2H3,(H2,15,16,19)/p+1.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)urea?
1-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)urea has a molecular weight of 299.78 g/mol, XLogP of 0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)urea is sourced from PubChem (CID 7470131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).