1-benzyl-3-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]urea

C20H26N4O — CID 95201612

IUPAC1-benzyl-3-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]urea
SMILESO=C(NCc1ccccc1)NC[C@@H]1CCCN(Cc2ccccn2)C1
InChIInChI=1S/C20H26N4O/c25-20(22-13-17-7-2-1-3-8-17)23-14-18-9-6-12-24(15-18)16-19-10-4-5-11-21-19/h1-5,7-8,10-11,18H,6,9,12-16H2,(H2,22,23,25)/t18-/m0/s1
InChIKeyGSRNLNRPRUKITB-SFHVURJKSA-N
MW338.45 g/mol
LogP2.79
Rot. Bonds6

About 1-benzyl-3-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]urea

1-benzyl-3-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]urea (PubChem CID 95201612) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-benzyl-3-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]urea
PubChem CID95201612
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name1-benzyl-3-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]urea
SMILESO=C(NCc1ccccc1)NC[C@@H]1CCCN(Cc2ccccn2)C1
InChIInChI=1S/C20H26N4O/c25-20(22-13-17-7-2-1-3-8-17)23-14-18-9-6-12-24(15-18)16-19-10-4-5-11-21-19/h1-5,7-8,10-11,18H,6,9,12-16H2,(H2,22,23,25)/t18-/m0/s1
InChIKeyGSRNLNRPRUKITB-SFHVURJKSA-N
XLogP2.79
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-oxo-N-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]butanamide
CID 95227434
1-(4-chlorophenyl)-N-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 25288199
[1-(pyridin-2-ylmethyl)piperidin-3-yl]methanol;hydrochloride
CID 167311617
1-[(1-benzylpiperidin-3-yl)methyl]-3-phenylurea
CID 47081886
2-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]pyridine
CID 95844895
N-[(1-benzylpiperidin-3-yl)methyl]acetamide
CID 10444612
N-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]propane-1-sulfonamide
CID 95211899
1-[[(3R)-1-benzylpiperidin-3-yl]methyl]-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 97226935
N-(cyclohexylmethyl)-3-[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]-1,2-oxazole-5-carboxamide
CID 92577417
N-[[(3S)-1-benzylpiperidin-3-yl]methyl]pyridine-4-carboxamide
CID 94779099
1-benzyl-3-[(3S)-1-benzylpiperidin-3-yl]urea
CID 51941035
(4-benzylpiperidin-1-yl)-[1-(pyridin-2-ylmethyl)piperidin-3-yl]methanone
CID 3783118

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]urea?
The IUPAC name of 1-benzyl-3-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]urea (CID 95201612) is 1-benzyl-3-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]urea?
The canonical SMILES for 1-benzyl-3-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]urea is O=C(NCc1ccccc1)NC[C@@H]1CCCN(Cc2ccccn2)C1.
What is the InChIKey of 1-benzyl-3-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]urea?
The InChIKey is GSRNLNRPRUKITB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H26N4O/c25-20(22-13-17-7-2-1-3-8-17)23-14-18-9-6-12-24(15-18)16-19-10-4-5-11-21-19/h1-5,7-8,10-11,18H,6,9,12-16H2,(H2,22,23,25)/t18-/m0/s1.
What are the key properties of 1-benzyl-3-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]urea?
1-benzyl-3-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]urea has a molecular weight of 338.45 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]urea is sourced from PubChem (CID 95201612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).