1-(3-ethynylphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea

C13H16N2O2 — CID 94812290

IUPAC1-(3-ethynylphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea
SMILESC#Cc1cccc(NC(=O)N[C@@H](C)COC)c1
InChIInChI=1S/C13H16N2O2/c1-4-11-6-5-7-12(8-11)15-13(16)14-10(2)9-17-3/h1,5-8,10H,9H2,2-3H3,(H2,14,15,16)/t10-/m0/s1
InChIKeyHSVJQCDCLBDXBY-JTQLQIEISA-N
MW232.28 g/mol
LogP1.82
Rot. Bonds4

About 1-(3-ethynylphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea

1-(3-ethynylphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea (PubChem CID 94812290) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-(3-ethynylphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea.

Molecular Properties

Compound Name1-(3-ethynylphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea
PubChem CID94812290
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-(3-ethynylphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea
SMILESC#Cc1cccc(NC(=O)N[C@@H](C)COC)c1
InChIInChI=1S/C13H16N2O2/c1-4-11-6-5-7-12(8-11)15-13(16)14-10(2)9-17-3/h1,5-8,10H,9H2,2-3H3,(H2,14,15,16)/t10-/m0/s1
InChIKeyHSVJQCDCLBDXBY-JTQLQIEISA-N
XLogP1.82
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-ethynylphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-ethynylanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 47170584
1-(3-chlorophenyl)-3-(1-methoxypropan-2-yl)urea
CID 24528797
1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea
CID 27870478
(E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340549
1-butan-2-yl-3-(3-cyanophenyl)urea
CID 42928067
1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 79023685
1-(1-methoxypropan-2-yl)-3-pyridin-3-ylurea
CID 51264614
1-(3-methoxyphenyl)-3-(1-phenoxypropan-2-yl)urea
CID 133204314
2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid
CID 61188195
(2S)-4-amino-2-[(3-ethynylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63715899
1-(3-ethynylphenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111431275
1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894493

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynylphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea?
The IUPAC name of 1-(3-ethynylphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea (CID 94812290) is 1-(3-ethynylphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea.
What is the SMILES notation for 1-(3-ethynylphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea?
The canonical SMILES for 1-(3-ethynylphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea is C#Cc1cccc(NC(=O)N[C@@H](C)COC)c1.
What is the InChIKey of 1-(3-ethynylphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea?
The InChIKey is HSVJQCDCLBDXBY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-11-6-5-7-12(8-11)15-13(16)14-10(2)9-17-3/h1,5-8,10H,9H2,2-3H3,(H2,14,15,16)/t10-/m0/s1.
What are the key properties of 1-(3-ethynylphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea?
1-(3-ethynylphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea has a molecular weight of 232.28 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea is sourced from PubChem (CID 94812290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).