1-[[(2S,4S)-4-benzylpiperidin-2-yl]methyl]-3-(3-chlorophenyl)urea

C20H24ClN3O — CID 22966138

IUPAC1-[[(2S,4S)-4-benzylpiperidin-2-yl]methyl]-3-(3-chlorophenyl)urea
SMILESO=C(NC[C@@H]1C[C@@H](Cc2ccccc2)CCN1)Nc1cccc(Cl)c1
InChIInChI=1S/C20H24ClN3O/c21-17-7-4-8-18(13-17)24-20(25)23-14-19-12-16(9-10-22-19)11-15-5-2-1-3-6-15/h1-8,13,16,19,22H,9-12,14H2,(H2,23,24,25)/t16-,19+/m1/s1
InChIKeyGKXIWBNNPPHGHB-APWZRJJASA-N
MW357.89 g/mol
LogP4.07
Rot. Bonds5

About 1-[[(2S,4S)-4-benzylpiperidin-2-yl]methyl]-3-(3-chlorophenyl)urea

1-[[(2S,4S)-4-benzylpiperidin-2-yl]methyl]-3-(3-chlorophenyl)urea (PubChem CID 22966138) has the molecular formula C20H24ClN3O and a molecular weight of 357.89 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-benzylpiperidin-2-yl]methyl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[[(2S,4S)-4-benzylpiperidin-2-yl]methyl]-3-(3-chlorophenyl)urea
PubChem CID22966138
Molecular FormulaC20H24ClN3O
Molecular Weight357.89 g/mol
Exact Mass357.16
IUPAC Name1-[[(2S,4S)-4-benzylpiperidin-2-yl]methyl]-3-(3-chlorophenyl)urea
SMILESO=C(NC[C@@H]1C[C@@H](Cc2ccccc2)CCN1)Nc1cccc(Cl)c1
InChIInChI=1S/C20H24ClN3O/c21-17-7-4-8-18(13-17)24-20(25)23-14-19-12-16(9-10-22-19)11-15-5-2-1-3-6-15/h1-8,13,16,19,22H,9-12,14H2,(H2,23,24,25)/t16-,19+/m1/s1
InChIKeyGKXIWBNNPPHGHB-APWZRJJASA-N
XLogP4.07
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(2S,4R)-4-benzylpiperidin-2-yl]methyl]-3-phenylurea
CID 22966123
1-[[(2S,4S)-4-benzylpiperidin-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 22966146
1-(3-acetylphenyl)-3-[[(2R,4S)-4-benzylpiperidin-2-yl]methyl]urea
CID 142001085
1-[[(2S,5S)-5-benzylpiperidin-2-yl]methyl]-3-(3-chlorophenyl)urea
CID 22966140
1-[3-[(2R,4S)-4-benzylpiperidin-2-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 22966082
1-(3-chlorophenyl)-3-(cyclopentylmethyl)urea
CID 38887276
ethyl 3-[3-[(2S,4R)-4-benzylpiperidin-2-yl]propylcarbamoylamino]benzoate
CID 154428702
1-(3-chlorophenyl)-3-[(4-hydroxycyclohexyl)methyl]urea
CID 106124989
(2R,4R)-2,4-dibenzylpiperidine
CID 101092769
1-(3-chlorophenyl)-3-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 110413373
ethyl 3-[[(2S,5S)-5-benzylpiperidin-2-yl]methylcarbamoylamino]benzoate
CID 22966133
1-(3-fluorophenyl)-3-[[(2S,5R)-5-[(4-fluorophenyl)methyl]piperidin-2-yl]methyl]urea
CID 22966109

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-4-benzylpiperidin-2-yl]methyl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[[(2S,4S)-4-benzylpiperidin-2-yl]methyl]-3-(3-chlorophenyl)urea (CID 22966138) is 1-[[(2S,4S)-4-benzylpiperidin-2-yl]methyl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[[(2S,4S)-4-benzylpiperidin-2-yl]methyl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[[(2S,4S)-4-benzylpiperidin-2-yl]methyl]-3-(3-chlorophenyl)urea is O=C(NC[C@@H]1C[C@@H](Cc2ccccc2)CCN1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-[[(2S,4S)-4-benzylpiperidin-2-yl]methyl]-3-(3-chlorophenyl)urea?
The InChIKey is GKXIWBNNPPHGHB-APWZRJJASA-N. The full InChI is InChI=1S/C20H24ClN3O/c21-17-7-4-8-18(13-17)24-20(25)23-14-19-12-16(9-10-22-19)11-15-5-2-1-3-6-15/h1-8,13,16,19,22H,9-12,14H2,(H2,23,24,25)/t16-,19+/m1/s1.
What are the key properties of 1-[[(2S,4S)-4-benzylpiperidin-2-yl]methyl]-3-(3-chlorophenyl)urea?
1-[[(2S,4S)-4-benzylpiperidin-2-yl]methyl]-3-(3-chlorophenyl)urea has a molecular weight of 357.89 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-4-benzylpiperidin-2-yl]methyl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 22966138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).