3-[(2S,5R)-5-benzylpiperidin-2-yl]-1-(3-cyanophenyl)-1-methylurea

C21H24N4O — CID 154450797

IUPAC3-[(2S,5R)-5-benzylpiperidin-2-yl]-1-(3-cyanophenyl)-1-methylurea
SMILESCN(C(=O)N[C@H]1CC[C@H](Cc2ccccc2)CN1)c1cccc(C#N)c1
InChIInChI=1S/C21H24N4O/c1-25(19-9-5-8-17(13-19)14-22)21(26)24-20-11-10-18(15-23-20)12-16-6-3-2-4-7-16/h2-9,13,18,20,23H,10-12,15H2,1H3,(H,24,26)/t18-,20+/m1/s1
InChIKeyVDFZUBDLNHNCEY-QUCCMNQESA-N
MW348.45 g/mol
LogP3.27
Rot. Bonds4

About 3-[(2S,5R)-5-benzylpiperidin-2-yl]-1-(3-cyanophenyl)-1-methylurea

3-[(2S,5R)-5-benzylpiperidin-2-yl]-1-(3-cyanophenyl)-1-methylurea (PubChem CID 154450797) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-[(2S,5R)-5-benzylpiperidin-2-yl]-1-(3-cyanophenyl)-1-methylurea.

Molecular Properties

Compound Name3-[(2S,5R)-5-benzylpiperidin-2-yl]-1-(3-cyanophenyl)-1-methylurea
PubChem CID154450797
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name3-[(2S,5R)-5-benzylpiperidin-2-yl]-1-(3-cyanophenyl)-1-methylurea
SMILESCN(C(=O)N[C@H]1CC[C@H](Cc2ccccc2)CN1)c1cccc(C#N)c1
InChIInChI=1S/C21H24N4O/c1-25(19-9-5-8-17(13-19)14-22)21(26)24-20-11-10-18(15-23-20)12-16-6-3-2-4-7-16/h2-9,13,18,20,23H,10-12,15H2,1H3,(H,24,26)/t18-,20+/m1/s1
InChIKeyVDFZUBDLNHNCEY-QUCCMNQESA-N
XLogP3.27
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2S,5R)-5-benzylpiperidin-2-yl]-1-(3-chlorophenyl)-1-methylurea
CID 142001111
1-(3-cyanophenyl)-3-[(2R,4R)-4-[(4-fluorophenyl)methyl]piperidin-2-yl]-1-methylurea
CID 70194953
N-(3-cyanophenyl)-N-methyl-3-phenylpropanamide
CID 47407952
(2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2762037
3-[[(3-cyanophenyl)-methylcarbamoyl]-methylamino]propanoic acid
CID 62981867
3-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
CID 115428778
N-(3-cyanophenyl)-N-methylcycloheptanecarboxamide
CID 62780707
4-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839800
(2R)-2-(4-benzylpiperidin-1-yl)-N-(3-cyanophenyl)propanamide
CID 2535656
2-[2-[[(3-cyanophenyl)-methylcarbamoyl]amino]ethoxy]acetic acid
CID 79463565
2-[carboxymethyl-[(3-cyanophenyl)-methylcarbamoyl]amino]acetic acid
CID 63645997
1-[(3-cyanophenyl)methyl]-1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 87007502

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5R)-5-benzylpiperidin-2-yl]-1-(3-cyanophenyl)-1-methylurea?
The IUPAC name of 3-[(2S,5R)-5-benzylpiperidin-2-yl]-1-(3-cyanophenyl)-1-methylurea (CID 154450797) is 3-[(2S,5R)-5-benzylpiperidin-2-yl]-1-(3-cyanophenyl)-1-methylurea.
What is the SMILES notation for 3-[(2S,5R)-5-benzylpiperidin-2-yl]-1-(3-cyanophenyl)-1-methylurea?
The canonical SMILES for 3-[(2S,5R)-5-benzylpiperidin-2-yl]-1-(3-cyanophenyl)-1-methylurea is CN(C(=O)N[C@H]1CC[C@H](Cc2ccccc2)CN1)c1cccc(C#N)c1.
What is the InChIKey of 3-[(2S,5R)-5-benzylpiperidin-2-yl]-1-(3-cyanophenyl)-1-methylurea?
The InChIKey is VDFZUBDLNHNCEY-QUCCMNQESA-N. The full InChI is InChI=1S/C21H24N4O/c1-25(19-9-5-8-17(13-19)14-22)21(26)24-20-11-10-18(15-23-20)12-16-6-3-2-4-7-16/h2-9,13,18,20,23H,10-12,15H2,1H3,(H,24,26)/t18-,20+/m1/s1.
What are the key properties of 3-[(2S,5R)-5-benzylpiperidin-2-yl]-1-(3-cyanophenyl)-1-methylurea?
3-[(2S,5R)-5-benzylpiperidin-2-yl]-1-(3-cyanophenyl)-1-methylurea has a molecular weight of 348.45 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5R)-5-benzylpiperidin-2-yl]-1-(3-cyanophenyl)-1-methylurea is sourced from PubChem (CID 154450797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).