1-but-2-ynyl-3-(1-hydroxy-3-phenylpropan-2-yl)urea

C14H18N2O2 — CID 84597423

IUPAC1-but-2-ynyl-3-(1-hydroxy-3-phenylpropan-2-yl)urea
SMILESCC#CCNC(=O)NC(CO)Cc1ccccc1
InChIInChI=1S/C14H18N2O2/c1-2-3-9-15-14(18)16-13(11-17)10-12-7-5-4-6-8-12/h4-8,13,17H,9-11H2,1H3,(H2,15,16,18)
InChIKeyNWGUCIZPDJDTNP-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.91
Rot. Bonds5

About 1-but-2-ynyl-3-(1-hydroxy-3-phenylpropan-2-yl)urea

1-but-2-ynyl-3-(1-hydroxy-3-phenylpropan-2-yl)urea (PubChem CID 84597423) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-but-2-ynyl-3-(1-hydroxy-3-phenylpropan-2-yl)urea.

Molecular Properties

Compound Name1-but-2-ynyl-3-(1-hydroxy-3-phenylpropan-2-yl)urea
PubChem CID84597423
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-but-2-ynyl-3-(1-hydroxy-3-phenylpropan-2-yl)urea
SMILESCC#CCNC(=O)NC(CO)Cc1ccccc1
InChIInChI=1S/C14H18N2O2/c1-2-3-9-15-14(18)16-13(11-17)10-12-7-5-4-6-8-12/h4-8,13,17H,9-11H2,1H3,(H2,15,16,18)
InChIKeyNWGUCIZPDJDTNP-UHFFFAOYSA-N
XLogP0.91
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 22088923
(2R)-2-amino-N-but-2-ynyl-3-phenylpropanamide
CID 104861124
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(2-methylprop-2-enyl)urea
CID 91650522
2-cyano-N-(1-hydroxy-3-phenylpropan-2-yl)propanamide
CID 55168822
(2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid
CID 104983645
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 96543810
1-[2-(diethylamino)-2-phenylethyl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea
CID 112831938
(2S)-2-amino-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methylbutanamide
CID 10988719
2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide
CID 55168250
2-bromo-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide
CID 55169772
(2R)-2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide
CID 79013366
N,N'-bis[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
CID 102096047

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynyl-3-(1-hydroxy-3-phenylpropan-2-yl)urea?
The IUPAC name of 1-but-2-ynyl-3-(1-hydroxy-3-phenylpropan-2-yl)urea (CID 84597423) is 1-but-2-ynyl-3-(1-hydroxy-3-phenylpropan-2-yl)urea.
What is the SMILES notation for 1-but-2-ynyl-3-(1-hydroxy-3-phenylpropan-2-yl)urea?
The canonical SMILES for 1-but-2-ynyl-3-(1-hydroxy-3-phenylpropan-2-yl)urea is CC#CCNC(=O)NC(CO)Cc1ccccc1.
What is the InChIKey of 1-but-2-ynyl-3-(1-hydroxy-3-phenylpropan-2-yl)urea?
The InChIKey is NWGUCIZPDJDTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-2-3-9-15-14(18)16-13(11-17)10-12-7-5-4-6-8-12/h4-8,13,17H,9-11H2,1H3,(H2,15,16,18).
What are the key properties of 1-but-2-ynyl-3-(1-hydroxy-3-phenylpropan-2-yl)urea?
1-but-2-ynyl-3-(1-hydroxy-3-phenylpropan-2-yl)urea has a molecular weight of 246.31 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-3-(1-hydroxy-3-phenylpropan-2-yl)urea is sourced from PubChem (CID 84597423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).