1-methyl-1-[(1R)-1-pyridin-2-ylethyl]-3-[3-(triazol-1-yl)propyl]urea

C14H20N6O — CID 124616805

IUPAC1-methyl-1-[(1R)-1-pyridin-2-ylethyl]-3-[3-(triazol-1-yl)propyl]urea
SMILESC[C@H](c1ccccn1)N(C)C(=O)NCCCn1ccnn1
InChIInChI=1S/C14H20N6O/c1-12(13-6-3-4-7-15-13)19(2)14(21)16-8-5-10-20-11-9-17-18-20/h3-4,6-7,9,11-12H,5,8,10H2,1-2H3,(H,16,21)/t12-/m1/s1
InChIKeyWKXIIZDEHIQNDH-GFCCVEGCSA-N
MW288.35 g/mol
LogP1.47
Rot. Bonds6

About 1-methyl-1-[(1R)-1-pyridin-2-ylethyl]-3-[3-(triazol-1-yl)propyl]urea

1-methyl-1-[(1R)-1-pyridin-2-ylethyl]-3-[3-(triazol-1-yl)propyl]urea (PubChem CID 124616805) has the molecular formula C14H20N6O and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-methyl-1-[(1R)-1-pyridin-2-ylethyl]-3-[3-(triazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(1R)-1-pyridin-2-ylethyl]-3-[3-(triazol-1-yl)propyl]urea
PubChem CID124616805
Molecular FormulaC14H20N6O
Molecular Weight288.35 g/mol
Exact Mass288.17
IUPAC Name1-methyl-1-[(1R)-1-pyridin-2-ylethyl]-3-[3-(triazol-1-yl)propyl]urea
SMILESC[C@H](c1ccccn1)N(C)C(=O)NCCCn1ccnn1
InChIInChI=1S/C14H20N6O/c1-12(13-6-3-4-7-15-13)19(2)14(21)16-8-5-10-20-11-9-17-18-20/h3-4,6-7,9,11-12H,5,8,10H2,1-2H3,(H,16,21)/t12-/m1/s1
InChIKeyWKXIIZDEHIQNDH-GFCCVEGCSA-N
XLogP1.47
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(diethylsulfamoyl)ethyl]-1-methyl-1-[(1S)-1-pyridin-2-ylethyl]urea
CID 95614918
1-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(1-pyridin-2-ylethyl)urea
CID 86861444
1-methyl-3-(3-pyrazol-1-ylpropyl)-1-[(1S)-1-thiophen-2-ylethyl]urea
CID 94030702
3-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-2-ylethyl)urea
CID 86867437
N,2-dimethyl-N-(1-pyridin-2-ylethyl)propanamide
CID 163258537
2-amino-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]acetamide
CID 96555130
1-methyl-3-[[5-(methylsulfamoyl)thiophen-2-yl]methyl]-1-(1-pyridin-2-ylethyl)urea
CID 86862939
3-[[(2R)-1-ethylpiperidin-2-yl]methyl]-1-methyl-1-[(1S)-1-pyridin-2-ylethyl]urea
CID 96516588
3-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-1-(1-pyridin-2-ylethyl)urea
CID 86861279
2-imidazol-1-yl-N-[3-(triazol-1-yl)propyl]propanamide
CID 119069659
2-[2-oxo-2-[3-(triazol-1-yl)propylamino]ethyl]benzoic acid
CID 104601773
1-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]-1-(1-pyridin-2-ylethyl)urea
CID 86861386

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(1R)-1-pyridin-2-ylethyl]-3-[3-(triazol-1-yl)propyl]urea?
The IUPAC name of 1-methyl-1-[(1R)-1-pyridin-2-ylethyl]-3-[3-(triazol-1-yl)propyl]urea (CID 124616805) is 1-methyl-1-[(1R)-1-pyridin-2-ylethyl]-3-[3-(triazol-1-yl)propyl]urea.
What is the SMILES notation for 1-methyl-1-[(1R)-1-pyridin-2-ylethyl]-3-[3-(triazol-1-yl)propyl]urea?
The canonical SMILES for 1-methyl-1-[(1R)-1-pyridin-2-ylethyl]-3-[3-(triazol-1-yl)propyl]urea is C[C@H](c1ccccn1)N(C)C(=O)NCCCn1ccnn1.
What is the InChIKey of 1-methyl-1-[(1R)-1-pyridin-2-ylethyl]-3-[3-(triazol-1-yl)propyl]urea?
The InChIKey is WKXIIZDEHIQNDH-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20N6O/c1-12(13-6-3-4-7-15-13)19(2)14(21)16-8-5-10-20-11-9-17-18-20/h3-4,6-7,9,11-12H,5,8,10H2,1-2H3,(H,16,21)/t12-/m1/s1.
What are the key properties of 1-methyl-1-[(1R)-1-pyridin-2-ylethyl]-3-[3-(triazol-1-yl)propyl]urea?
1-methyl-1-[(1R)-1-pyridin-2-ylethyl]-3-[3-(triazol-1-yl)propyl]urea has a molecular weight of 288.35 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(1R)-1-pyridin-2-ylethyl]-3-[3-(triazol-1-yl)propyl]urea is sourced from PubChem (CID 124616805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).