3-(3-chloro-4-methylphenyl)-1-methyl-1-(2-piperazin-1-ylethyl)urea

C15H23ClN4O — CID 63265423

IUPAC3-(3-chloro-4-methylphenyl)-1-methyl-1-(2-piperazin-1-ylethyl)urea
SMILESCc1ccc(NC(=O)N(C)CCN2CCNCC2)cc1Cl
InChIInChI=1S/C15H23ClN4O/c1-12-3-4-13(11-14(12)16)18-15(21)19(2)9-10-20-7-5-17-6-8-20/h3-4,11,17H,5-10H2,1-2H3,(H,18,21)
InChIKeyKICSYOUNQOWWHQ-UHFFFAOYSA-N
MW310.83 g/mol
LogP2.02
Rot. Bonds4

About 3-(3-chloro-4-methylphenyl)-1-methyl-1-(2-piperazin-1-ylethyl)urea

3-(3-chloro-4-methylphenyl)-1-methyl-1-(2-piperazin-1-ylethyl)urea (PubChem CID 63265423) has the molecular formula C15H23ClN4O and a molecular weight of 310.83 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-1-methyl-1-(2-piperazin-1-ylethyl)urea.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-1-methyl-1-(2-piperazin-1-ylethyl)urea
PubChem CID63265423
Molecular FormulaC15H23ClN4O
Molecular Weight310.83 g/mol
Exact Mass310.16
IUPAC Name3-(3-chloro-4-methylphenyl)-1-methyl-1-(2-piperazin-1-ylethyl)urea
SMILESCc1ccc(NC(=O)N(C)CCN2CCNCC2)cc1Cl
InChIInChI=1S/C15H23ClN4O/c1-12-3-4-13(11-14(12)16)18-15(21)19(2)9-10-20-7-5-17-6-8-20/h3-4,11,17H,5-10H2,1-2H3,(H,18,21)
InChIKeyKICSYOUNQOWWHQ-UHFFFAOYSA-N
XLogP2.02
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-4-methylphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 53086252
3-(3-chloro-4-methylphenyl)-1-[2-(4-methoxyphenoxy)ethyl]-1-methylurea
CID 24528891
N-(4-chloro-3-methylphenyl)-2-piperazin-1-ylacetamide
CID 45032288
N-(3-chloro-4-methylphenyl)-2-[methyl(piperidin-4-yl)amino]acetamide
CID 43607404
3-(3-chloro-4-methylphenyl)-1-methyl-1-[3-(oxolan-2-yl)propyl]urea
CID 118767228
4-[2-[bis(prop-2-enyl)amino]ethyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
CID 3297635
3-chloro-N-methyl-N-(2-piperazin-1-ylethyl)benzamide
CID 63265586
2,3-dichloro-N-methyl-N-(2-piperazin-1-ylethyl)benzamide
CID 63265748
1-methyl-3-(3-methylphenyl)-1-(2-oxo-2-piperazin-1-ylethyl)urea
CID 43604055
3-(3,4-dichlorophenyl)-1-methyl-1-(piperidin-4-ylmethyl)urea
CID 79720369
N'-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]oxamide
CID 7585401
3-(3-chloro-4-methylphenyl)-1-[(2-fluorophenyl)methyl]-1-methylurea
CID 2476713

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-1-methyl-1-(2-piperazin-1-ylethyl)urea?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-1-methyl-1-(2-piperazin-1-ylethyl)urea (CID 63265423) is 3-(3-chloro-4-methylphenyl)-1-methyl-1-(2-piperazin-1-ylethyl)urea.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-1-methyl-1-(2-piperazin-1-ylethyl)urea?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-1-methyl-1-(2-piperazin-1-ylethyl)urea is Cc1ccc(NC(=O)N(C)CCN2CCNCC2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-1-methyl-1-(2-piperazin-1-ylethyl)urea?
The InChIKey is KICSYOUNQOWWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O/c1-12-3-4-13(11-14(12)16)18-15(21)19(2)9-10-20-7-5-17-6-8-20/h3-4,11,17H,5-10H2,1-2H3,(H,18,21).
What are the key properties of 3-(3-chloro-4-methylphenyl)-1-methyl-1-(2-piperazin-1-ylethyl)urea?
3-(3-chloro-4-methylphenyl)-1-methyl-1-(2-piperazin-1-ylethyl)urea has a molecular weight of 310.83 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-1-methyl-1-(2-piperazin-1-ylethyl)urea is sourced from PubChem (CID 63265423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).