1-(1-phenylbut-3-ynyl)-3-prop-2-enylurea

C14H16N2O — CID 75390293

IUPAC1-(1-phenylbut-3-ynyl)-3-prop-2-enylurea
SMILESC#CCC(NC(=O)NCC=C)c1ccccc1
InChIInChI=1S/C14H16N2O/c1-3-8-13(12-9-6-5-7-10-12)16-14(17)15-11-4-2/h1,4-7,9-10,13H,2,8,11H2,(H2,15,16,17)
InChIKeyIPKBEQJYBMERMO-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.24
Rot. Bonds5

About 1-(1-phenylbut-3-ynyl)-3-prop-2-enylurea

1-(1-phenylbut-3-ynyl)-3-prop-2-enylurea (PubChem CID 75390293) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-(1-phenylbut-3-ynyl)-3-prop-2-enylurea.

Molecular Properties

Compound Name1-(1-phenylbut-3-ynyl)-3-prop-2-enylurea
PubChem CID75390293
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name1-(1-phenylbut-3-ynyl)-3-prop-2-enylurea
SMILESC#CCC(NC(=O)NCC=C)c1ccccc1
InChIInChI=1S/C14H16N2O/c1-3-8-13(12-9-6-5-7-10-12)16-14(17)15-11-4-2/h1,4-7,9-10,13H,2,8,11H2,(H2,15,16,17)
InChIKeyIPKBEQJYBMERMO-UHFFFAOYSA-N
XLogP2.24
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-4-(prop-2-enylcarbamoylamino)butanoic acid
CID 61192607
1-(4-hydroxy-1-phenylbutyl)-3-prop-2-enylurea
CID 111453791
1-butyl-3-[(1R)-1-phenylbut-3-ynyl]urea
CID 97098548
1-[(1S)-1,2-diphenylethyl]-3-prop-2-ynylurea
CID 36512732
4-(1-phenylbut-3-ynylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120674180
N-[(1S)-1-phenylbut-3-ynyl]naphthalene-2-carboxamide
CID 97057426
methyl 3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate
CID 4255047
1-benzhydryl-3-prop-2-ynylurea
CID 41304336
4-methoxy-N-[(1S)-1-phenylbut-3-ynyl]benzamide
CID 97063453
3-phenyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
CID 106430587
1-(4-phenylphenyl)-3-prop-2-enylurea
CID 23990496
N-[(1R)-1-phenylbut-3-enyl]acetamide
CID 40521523

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylbut-3-ynyl)-3-prop-2-enylurea?
The IUPAC name of 1-(1-phenylbut-3-ynyl)-3-prop-2-enylurea (CID 75390293) is 1-(1-phenylbut-3-ynyl)-3-prop-2-enylurea.
What is the SMILES notation for 1-(1-phenylbut-3-ynyl)-3-prop-2-enylurea?
The canonical SMILES for 1-(1-phenylbut-3-ynyl)-3-prop-2-enylurea is C#CCC(NC(=O)NCC=C)c1ccccc1.
What is the InChIKey of 1-(1-phenylbut-3-ynyl)-3-prop-2-enylurea?
The InChIKey is IPKBEQJYBMERMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-3-8-13(12-9-6-5-7-10-12)16-14(17)15-11-4-2/h1,4-7,9-10,13H,2,8,11H2,(H2,15,16,17).
What are the key properties of 1-(1-phenylbut-3-ynyl)-3-prop-2-enylurea?
1-(1-phenylbut-3-ynyl)-3-prop-2-enylurea has a molecular weight of 228.29 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylbut-3-ynyl)-3-prop-2-enylurea is sourced from PubChem (CID 75390293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).