1-[2-(piperidin-1-ylmethyl)phenyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea

C18H26N6O — CID 97284665

IUPAC1-[2-(piperidin-1-ylmethyl)phenyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESC[C@@H](Cn1cncn1)NC(=O)Nc1ccccc1CN1CCCCC1
InChIInChI=1S/C18H26N6O/c1-15(11-24-14-19-13-20-24)21-18(25)22-17-8-4-3-7-16(17)12-23-9-5-2-6-10-23/h3-4,7-8,13-15H,2,5-6,9-12H2,1H3,(H2,21,22,25)/t15-/m0/s1
InChIKeyGFUDVQWKAFOWKQ-HNNXBMFYSA-N
MW342.45 g/mol
LogP2.47
Rot. Bonds6

About 1-[2-(piperidin-1-ylmethyl)phenyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea

1-[2-(piperidin-1-ylmethyl)phenyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea (PubChem CID 97284665) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-[2-(piperidin-1-ylmethyl)phenyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[2-(piperidin-1-ylmethyl)phenyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
PubChem CID97284665
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name1-[2-(piperidin-1-ylmethyl)phenyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESC[C@@H](Cn1cncn1)NC(=O)Nc1ccccc1CN1CCCCC1
InChIInChI=1S/C18H26N6O/c1-15(11-24-14-19-13-20-24)21-18(25)22-17-8-4-3-7-16(17)12-23-9-5-2-6-10-23/h3-4,7-8,13-15H,2,5-6,9-12H2,1H3,(H2,21,22,25)/t15-/m0/s1
InChIKeyGFUDVQWKAFOWKQ-HNNXBMFYSA-N
XLogP2.47
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(morpholin-4-ylmethyl)phenyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 72868222
1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 124868965
1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 124868966
N-[2-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 139018823
(2S)-2-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]hexanamide
CID 124846633
N,N-diethyl-3-methyl-4-[[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoylamino]benzamide
CID 125176908
(2R)-2-amino-4-methyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
CID 104902926
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 111119606
cyclopentyl 4-[[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoylamino]benzoate
CID 124507477
1-(5-acetyl-2-ethoxyphenyl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 125167955
1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 97224479
1-(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 125177949

Frequently Asked Questions

What is the IUPAC name of 1-[2-(piperidin-1-ylmethyl)phenyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The IUPAC name of 1-[2-(piperidin-1-ylmethyl)phenyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea (CID 97284665) is 1-[2-(piperidin-1-ylmethyl)phenyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[2-(piperidin-1-ylmethyl)phenyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-[2-(piperidin-1-ylmethyl)phenyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea is C[C@@H](Cn1cncn1)NC(=O)Nc1ccccc1CN1CCCCC1.
What is the InChIKey of 1-[2-(piperidin-1-ylmethyl)phenyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The InChIKey is GFUDVQWKAFOWKQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-15(11-24-14-19-13-20-24)21-18(25)22-17-8-4-3-7-16(17)12-23-9-5-2-6-10-23/h3-4,7-8,13-15H,2,5-6,9-12H2,1H3,(H2,21,22,25)/t15-/m0/s1.
What are the key properties of 1-[2-(piperidin-1-ylmethyl)phenyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
1-[2-(piperidin-1-ylmethyl)phenyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea has a molecular weight of 342.45 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(piperidin-1-ylmethyl)phenyl]-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea is sourced from PubChem (CID 97284665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).