1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea

C23H30ClN3O — CID 70653571

IUPAC1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea
SMILESCc1c(Cl)cccc1C(C)NC(=O)N(Cc1ccccc1)C1CCN(C)CC1
InChIInChI=1S/C23H30ClN3O/c1-17-21(10-7-11-22(17)24)18(2)25-23(28)27(16-19-8-5-4-6-9-19)20-12-14-26(3)15-13-20/h4-11,18,20H,12-16H2,1-3H3,(H,25,28)
InChIKeyJSEPFVOAQUYAHJ-UHFFFAOYSA-N
MW399.97 g/mol
LogP5.02
Rot. Bonds5

About 1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea

1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea (PubChem CID 70653571) has the molecular formula C23H30ClN3O and a molecular weight of 399.97 g/mol. Its IUPAC name is 1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea
PubChem CID70653571
Molecular FormulaC23H30ClN3O
Molecular Weight399.97 g/mol
Exact Mass399.21
IUPAC Name1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea
SMILESCc1c(Cl)cccc1C(C)NC(=O)N(Cc1ccccc1)C1CCN(C)CC1
InChIInChI=1S/C23H30ClN3O/c1-17-21(10-7-11-22(17)24)18(2)25-23(28)27(16-19-8-5-4-6-9-19)20-12-14-26(3)15-13-20/h4-11,18,20H,12-16H2,1-3H3,(H,25,28)
InChIKeyJSEPFVOAQUYAHJ-UHFFFAOYSA-N
XLogP5.02
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.97
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1,3-dimethylpiperidin-4-yl)urea
CID 70653361
3-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-1-ethyl-1-(1-methylpiperidin-4-yl)urea
CID 70653331
3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(cyclohexylmethyl)-1-(1-methylpiperidin-4-yl)urea
CID 70653329
1-benzyl-3-[1-(2,3-dichlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea;N-benzyl-1-methylpiperidin-4-amine;1-(2,3-dichlorophenyl)ethanamine
CID 159904542
3-[1-(3-chloro-2-methylphenyl)propyl]-1-ethyl-1-(1-methylpiperidin-4-yl)urea
CID 70653454
3-[1-(2,3-dichlorophenyl)ethyl]-1-methoxy-1-(1-methylpiperidin-4-yl)urea
CID 88868027
1-[(2-chlorophenyl)methyl]-3-[2-(2,3-dichlorophenyl)propyl]-1-(1-methylpiperidin-4-yl)urea
CID 126763051
N-benzyl-2-[1-(2-chlorophenyl)ethylamino]-N-cyclopropylacetamide
CID 78896142
3-[1-(2-chlorophenyl)ethyl]-1-ethyl-1-(oxan-4-yl)urea
CID 119074169
N-benzyl-N-(1-methylpyrrolidin-3-yl)acetamide
CID 23563457
1-benzyl-3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)urea
CID 3072996
3-benzhydryl-1-benzyl-1-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]urea
CID 101093067

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea (CID 70653571) is 1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea is Cc1c(Cl)cccc1C(C)NC(=O)N(Cc1ccccc1)C1CCN(C)CC1.
What is the InChIKey of 1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is JSEPFVOAQUYAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O/c1-17-21(10-7-11-22(17)24)18(2)25-23(28)27(16-19-8-5-4-6-9-19)20-12-14-26(3)15-13-20/h4-11,18,20H,12-16H2,1-3H3,(H,25,28).
What are the key properties of 1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea?
1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 399.97 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 70653571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).