1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-(4-cyanophenyl)urea

C21H24N4O — CID 52513610

IUPAC1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)NC[C@@H]2CCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H24N4O/c22-13-17-8-10-20(11-9-17)24-21(26)23-14-19-7-4-12-25(16-19)15-18-5-2-1-3-6-18/h1-3,5-6,8-11,19H,4,7,12,14-16H2,(H2,23,24,26)/t19-/m0/s1
InChIKeyOTOAXZYVULXJQQ-IBGZPJMESA-N
MW348.45 g/mol
LogP3.59
Rot. Bonds5

About 1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-(4-cyanophenyl)urea

1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-(4-cyanophenyl)urea (PubChem CID 52513610) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-(4-cyanophenyl)urea.

Molecular Properties

Compound Name1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-(4-cyanophenyl)urea
PubChem CID52513610
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)NC[C@@H]2CCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H24N4O/c22-13-17-8-10-20(11-9-17)24-21(26)23-14-19-7-4-12-25(16-19)15-18-5-2-1-3-6-18/h1-3,5-6,8-11,19H,4,7,12,14-16H2,(H2,23,24,26)/t19-/m0/s1
InChIKeyOTOAXZYVULXJQQ-IBGZPJMESA-N
XLogP3.59
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1-benzylpiperidin-3-yl)methyl]-3-phenylurea
CID 47081886
2-amino-N-[[(3S)-1-benzylpiperidin-3-yl]methyl]acetamide
CID 96553013
1-(4-cyanophenyl)-3-[(1-propylpyrrolidin-3-yl)methyl]urea
CID 47070312
N-[(1-benzylpiperidin-3-yl)methyl]acetamide
CID 10444612
1-(4-cyanophenyl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 38886855
1-[[(3R)-1-benzylpiperidin-3-yl]methyl]-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 97226935
N-[[(3S)-1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]cyclohexanecarboxamide
CID 95230202
N-[[(3R)-1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]cyclohexanecarboxamide
CID 95230201
1-(2H-benzotriazol-4-yl)-3-[[(3S)-1-benzylpiperidin-3-yl]methyl]urea
CID 125166857
4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311190
(2S)-N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-2-hydroxy-2-phenylacetamide
CID 98848393
N-[(1-benzylpiperidin-3-yl)methyl]-3-methylpiperidine-1-carboxamide
CID 60597786

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-(4-cyanophenyl)urea?
The IUPAC name of 1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-(4-cyanophenyl)urea (CID 52513610) is 1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-(4-cyanophenyl)urea.
What is the SMILES notation for 1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-(4-cyanophenyl)urea?
The canonical SMILES for 1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-(4-cyanophenyl)urea is N#Cc1ccc(NC(=O)NC[C@@H]2CCCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of 1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-(4-cyanophenyl)urea?
The InChIKey is OTOAXZYVULXJQQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N4O/c22-13-17-8-10-20(11-9-17)24-21(26)23-14-19-7-4-12-25(16-19)15-18-5-2-1-3-6-18/h1-3,5-6,8-11,19H,4,7,12,14-16H2,(H2,23,24,26)/t19-/m0/s1.
What are the key properties of 1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-(4-cyanophenyl)urea?
1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-(4-cyanophenyl)urea has a molecular weight of 348.45 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-(4-cyanophenyl)urea is sourced from PubChem (CID 52513610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).