1-prop-2-ynyl-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]urea

C17H17N3O — CID 96524118

IUPAC1-prop-2-ynyl-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]urea
SMILESC#CCNC(=O)N[C@@H](C)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C17H17N3O/c1-3-10-19-17(21)20-13(2)14-6-8-15(9-7-14)16-5-4-11-18-12-16/h1,4-9,11-13H,10H2,2H3,(H2,19,20,21)/t13-/m0/s1
InChIKeyJGKMFNDFBWPGLG-ZDUSSCGKSA-N
MW279.34 g/mol
LogP2.74
Rot. Bonds4

About 1-prop-2-ynyl-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]urea

1-prop-2-ynyl-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]urea (PubChem CID 96524118) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-prop-2-ynyl-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-prop-2-ynyl-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]urea
PubChem CID96524118
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name1-prop-2-ynyl-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]urea
SMILESC#CCNC(=O)N[C@@H](C)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C17H17N3O/c1-3-10-19-17(21)20-13(2)14-6-8-15(9-7-14)16-5-4-11-18-12-16/h1,4-9,11-13H,10H2,2H3,(H2,19,20,21)/t13-/m0/s1
InChIKeyJGKMFNDFBWPGLG-ZDUSSCGKSA-N
XLogP2.74
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypropyl)-3-[1-(4-pyridin-3-ylphenyl)ethyl]urea
CID 111619428
1-(2-methoxy-2-methylpropyl)-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea
CID 97020818
1-[(2S)-1-hydroxybutan-2-yl]-3-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]urea
CID 97096200
2-(methylamino)-N-[1-(4-pyridin-3-ylphenyl)ethyl]acetamide
CID 120704866
1-(1-hydroxy-4-methylpentan-3-yl)-3-[1-(4-pyridin-3-ylphenyl)ethyl]urea
CID 111619429
1-(1-methyl-2-oxo-3-pyridinyl)-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]urea
CID 97020819
1-[(1R)-1-phenylethyl]-3-(pyridin-3-ylmethyl)urea
CID 9115545
2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid
CID 62670638
1-[1-(4-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 47014437
N-[1-(4-pyridin-3-ylphenyl)ethyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119897485
1,5-dimethyl-N-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]pyrazole-4-carboxamide
CID 96567499
N-[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]pyridine-3-carboxamide
CID 95935601

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynyl-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]urea?
The IUPAC name of 1-prop-2-ynyl-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]urea (CID 96524118) is 1-prop-2-ynyl-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]urea.
What is the SMILES notation for 1-prop-2-ynyl-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]urea?
The canonical SMILES for 1-prop-2-ynyl-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]urea is C#CCNC(=O)N[C@@H](C)c1ccc(-c2cccnc2)cc1.
What is the InChIKey of 1-prop-2-ynyl-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]urea?
The InChIKey is JGKMFNDFBWPGLG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17N3O/c1-3-10-19-17(21)20-13(2)14-6-8-15(9-7-14)16-5-4-11-18-12-16/h1,4-9,11-13H,10H2,2H3,(H2,19,20,21)/t13-/m0/s1.
What are the key properties of 1-prop-2-ynyl-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]urea?
1-prop-2-ynyl-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]urea has a molecular weight of 279.34 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynyl-3-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]urea is sourced from PubChem (CID 96524118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).