1-[(2R)-but-3-yn-2-yl]-3-(2-ethoxyphenyl)urea

C13H16N2O2 — CID 100696926

IUPAC1-[(2R)-but-3-yn-2-yl]-3-(2-ethoxyphenyl)urea
SMILESC#C[C@@H](C)NC(=O)Nc1ccccc1OCC
InChIInChI=1S/C13H16N2O2/c1-4-10(3)14-13(16)15-11-8-6-7-9-12(11)17-5-2/h1,6-10H,5H2,2-3H3,(H2,14,15,16)/t10-/m1/s1
InChIKeyCMJBOQCTPKTHIF-SNVBAGLBSA-N
MW232.28 g/mol
LogP2.23
Rot. Bonds4

About 1-[(2R)-but-3-yn-2-yl]-3-(2-ethoxyphenyl)urea

1-[(2R)-but-3-yn-2-yl]-3-(2-ethoxyphenyl)urea (PubChem CID 100696926) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-[(2R)-but-3-yn-2-yl]-3-(2-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-[(2R)-but-3-yn-2-yl]-3-(2-ethoxyphenyl)urea
PubChem CID100696926
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-[(2R)-but-3-yn-2-yl]-3-(2-ethoxyphenyl)urea
SMILESC#C[C@@H](C)NC(=O)Nc1ccccc1OCC
InChIInChI=1S/C13H16N2O2/c1-4-10(3)14-13(16)15-11-8-6-7-9-12(11)17-5-2/h1,6-10H,5H2,2-3H3,(H2,14,15,16)/t10-/m1/s1
InChIKeyCMJBOQCTPKTHIF-SNVBAGLBSA-N
XLogP2.23
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 ≤ 52.23
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-(2-ethoxyphenyl)-3-[(2S)-1-methoxypropan-2-yl]urea
CID 94812234
1-benzhydryl-3-(2-ethoxyphenyl)urea
CID 108867539
2-[(2-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61182753
1-(2-ethoxyphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 86987230
(2S)-2-amino-N-(2-ethoxyphenyl)propanamide;hydrochloride
CID 119263916
4-[(2-ethoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 81072787
4-(2-ethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496044
N-(2-ethoxyphenyl)-3-methylbutanamide
CID 849236
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyphenyl)urea
CID 133204349
N-(2-ethoxyphenyl)-2-(propan-2-ylcarbamoylamino)acetamide
CID 112998813
(2S)-N-(2-ethoxyphenyl)-2-phenyl-2-(prop-2-ynylamino)acetamide
CID 9357615
(2S)-2-amino-N-(2-ethoxyphenyl)butanamide
CID 79025438

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-but-3-yn-2-yl]-3-(2-ethoxyphenyl)urea?
The IUPAC name of 1-[(2R)-but-3-yn-2-yl]-3-(2-ethoxyphenyl)urea (CID 100696926) is 1-[(2R)-but-3-yn-2-yl]-3-(2-ethoxyphenyl)urea.
What is the SMILES notation for 1-[(2R)-but-3-yn-2-yl]-3-(2-ethoxyphenyl)urea?
The canonical SMILES for 1-[(2R)-but-3-yn-2-yl]-3-(2-ethoxyphenyl)urea is C#C[C@@H](C)NC(=O)Nc1ccccc1OCC.
What is the InChIKey of 1-[(2R)-but-3-yn-2-yl]-3-(2-ethoxyphenyl)urea?
The InChIKey is CMJBOQCTPKTHIF-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-10(3)14-13(16)15-11-8-6-7-9-12(11)17-5-2/h1,6-10H,5H2,2-3H3,(H2,14,15,16)/t10-/m1/s1.
What are the key properties of 1-[(2R)-but-3-yn-2-yl]-3-(2-ethoxyphenyl)urea?
1-[(2R)-but-3-yn-2-yl]-3-(2-ethoxyphenyl)urea has a molecular weight of 232.28 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-but-3-yn-2-yl]-3-(2-ethoxyphenyl)urea is sourced from PubChem (CID 100696926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).