1-benzyl-3-(2-chloro-6-methylphenyl)-1-(2-piperidin-1-ylethyl)urea

C22H28ClN3O — CID 3060889

IUPAC1-benzyl-3-(2-chloro-6-methylphenyl)-1-(2-piperidin-1-ylethyl)urea
SMILESCc1cccc(Cl)c1NC(=O)N(CCN1CCCCC1)Cc1ccccc1
InChIInChI=1S/C22H28ClN3O/c1-18-9-8-12-20(23)21(18)24-22(27)26(17-19-10-4-2-5-11-19)16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-17H2,1H3,(H,24,27)
InChIKeyQIZFFMZXUIGOJE-UHFFFAOYSA-N
MW385.94 g/mol
LogP5.17
Rot. Bonds6

About 1-benzyl-3-(2-chloro-6-methylphenyl)-1-(2-piperidin-1-ylethyl)urea

1-benzyl-3-(2-chloro-6-methylphenyl)-1-(2-piperidin-1-ylethyl)urea (PubChem CID 3060889) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 1-benzyl-3-(2-chloro-6-methylphenyl)-1-(2-piperidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-benzyl-3-(2-chloro-6-methylphenyl)-1-(2-piperidin-1-ylethyl)urea
PubChem CID3060889
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name1-benzyl-3-(2-chloro-6-methylphenyl)-1-(2-piperidin-1-ylethyl)urea
SMILESCc1cccc(Cl)c1NC(=O)N(CCN1CCCCC1)Cc1ccccc1
InChIInChI=1S/C22H28ClN3O/c1-18-9-8-12-20(23)21(18)24-22(27)26(17-19-10-4-2-5-11-19)16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-17H2,1H3,(H,24,27)
InChIKeyQIZFFMZXUIGOJE-UHFFFAOYSA-N
XLogP5.17
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.94
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[benzyl(2-pyrrolidin-1-ylethyl)amino]-N-(2-chloro-6-methylphenyl)acetamide
CID 24832590
1,3-bis(2-chloro-6-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 3060895
3-(2-chloro-6-methylphenyl)-1-methyl-1-(2-phenylethyl)urea
CID 4986373
2-[(4-chlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-N-(2,6-dimethylphenyl)acetamide;dihydrochloride
CID 24832638
N-(2-chloro-6-methylphenyl)-4-pyrrolidin-1-ylbutanamide;hydrochloride
CID 24836116
3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 42702545
1,1-dibenzyl-3-(2-chloro-6-fluorophenyl)urea
CID 108896524
N-(2-chloro-6-methylphenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 24832627
1,1-dibenzyl-3-(2-ethyl-6-methylphenyl)urea
CID 3835143
3-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42697904
2-(azepan-1-yl)-N-benzyl-N-methylethanamine
CID 54806241
1-[(4-tert-butylphenyl)methyl]-3-(2-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 42702546

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-chloro-6-methylphenyl)-1-(2-piperidin-1-ylethyl)urea?
The IUPAC name of 1-benzyl-3-(2-chloro-6-methylphenyl)-1-(2-piperidin-1-ylethyl)urea (CID 3060889) is 1-benzyl-3-(2-chloro-6-methylphenyl)-1-(2-piperidin-1-ylethyl)urea.
What is the SMILES notation for 1-benzyl-3-(2-chloro-6-methylphenyl)-1-(2-piperidin-1-ylethyl)urea?
The canonical SMILES for 1-benzyl-3-(2-chloro-6-methylphenyl)-1-(2-piperidin-1-ylethyl)urea is Cc1cccc(Cl)c1NC(=O)N(CCN1CCCCC1)Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(2-chloro-6-methylphenyl)-1-(2-piperidin-1-ylethyl)urea?
The InChIKey is QIZFFMZXUIGOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O/c1-18-9-8-12-20(23)21(18)24-22(27)26(17-19-10-4-2-5-11-19)16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-17H2,1H3,(H,24,27).
What are the key properties of 1-benzyl-3-(2-chloro-6-methylphenyl)-1-(2-piperidin-1-ylethyl)urea?
1-benzyl-3-(2-chloro-6-methylphenyl)-1-(2-piperidin-1-ylethyl)urea has a molecular weight of 385.94 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-chloro-6-methylphenyl)-1-(2-piperidin-1-ylethyl)urea is sourced from PubChem (CID 3060889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).