1-[(3-chloro-5-methylphenyl)methyl]-3-(1-methylpiperidin-4-yl)urea

C15H22ClN3O — CID 59684889

IUPAC1-[(3-chloro-5-methylphenyl)methyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCc1cc(Cl)cc(CNC(=O)NC2CCN(C)CC2)c1
InChIInChI=1S/C15H22ClN3O/c1-11-7-12(9-13(16)8-11)10-17-15(20)18-14-3-5-19(2)6-4-14/h7-9,14H,3-6,10H2,1-2H3,(H2,17,18,20)
InChIKeyHINKAFGPQPOZQA-UHFFFAOYSA-N
MW295.81 g/mol
LogP2.54
Rot. Bonds3

About 1-[(3-chloro-5-methylphenyl)methyl]-3-(1-methylpiperidin-4-yl)urea

1-[(3-chloro-5-methylphenyl)methyl]-3-(1-methylpiperidin-4-yl)urea (PubChem CID 59684889) has the molecular formula C15H22ClN3O and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-[(3-chloro-5-methylphenyl)methyl]-3-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[(3-chloro-5-methylphenyl)methyl]-3-(1-methylpiperidin-4-yl)urea
PubChem CID59684889
Molecular FormulaC15H22ClN3O
Molecular Weight295.81 g/mol
Exact Mass295.15
IUPAC Name1-[(3-chloro-5-methylphenyl)methyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCc1cc(Cl)cc(CNC(=O)NC2CCN(C)CC2)c1
InChIInChI=1S/C15H22ClN3O/c1-11-7-12(9-13(16)8-11)10-17-15(20)18-14-3-5-19(2)6-4-14/h7-9,14H,3-6,10H2,1-2H3,(H2,17,18,20)
InChIKeyHINKAFGPQPOZQA-UHFFFAOYSA-N
XLogP2.54
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3,5-dichlorophenyl)methyl]-3-(1-methylpiperidin-4-yl)urea
CID 11645361
1-benzyl-3-(1-methylpiperidin-4-yl)urea
CID 11543306
1-[(3-hydroxy-5-methoxyphenyl)methyl]-3-(1-methylpiperidin-4-yl)urea
CID 143176546
1-[[3-(1,1-difluoroethyl)phenyl]methyl]-3-(1-methylpiperidin-4-yl)urea
CID 59684912
1-(1-methylpiperidin-4-yl)-3-(2,4,6-trimethylphenyl)urea
CID 47132999
1-(2-hydroxyethyl)-3-(1-methylpiperidin-4-yl)urea
CID 117234476
1-(1-methylpyrrolidin-3-yl)-3-(pyridin-4-ylmethyl)urea
CID 72561982
1-(1-methylpiperidin-4-yl)-3-(2-phenylethyl)urea
CID 11499904
tert-butyl 4-[(4-methylphenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 108899188
N-[(3-chloro-5-methylphenyl)methyl]cyclobutanamine
CID 130727776
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(1-methylpiperidin-4-yl)urea
CID 111463952
1-(1-methylpiperidin-4-yl)-3-prop-2-enylurea
CID 110865945

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-methylphenyl)methyl]-3-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[(3-chloro-5-methylphenyl)methyl]-3-(1-methylpiperidin-4-yl)urea (CID 59684889) is 1-[(3-chloro-5-methylphenyl)methyl]-3-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[(3-chloro-5-methylphenyl)methyl]-3-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[(3-chloro-5-methylphenyl)methyl]-3-(1-methylpiperidin-4-yl)urea is Cc1cc(Cl)cc(CNC(=O)NC2CCN(C)CC2)c1.
What is the InChIKey of 1-[(3-chloro-5-methylphenyl)methyl]-3-(1-methylpiperidin-4-yl)urea?
The InChIKey is HINKAFGPQPOZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O/c1-11-7-12(9-13(16)8-11)10-17-15(20)18-14-3-5-19(2)6-4-14/h7-9,14H,3-6,10H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[(3-chloro-5-methylphenyl)methyl]-3-(1-methylpiperidin-4-yl)urea?
1-[(3-chloro-5-methylphenyl)methyl]-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 295.81 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-methylphenyl)methyl]-3-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 59684889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).