1-(2-methoxyphenyl)-3-pent-4-yn-2-ylurea

C13H16N2O2 — CID 115662879

IUPAC1-(2-methoxyphenyl)-3-pent-4-yn-2-ylurea
SMILESC#CCC(C)NC(=O)Nc1ccccc1OC
InChIInChI=1S/C13H16N2O2/c1-4-7-10(2)14-13(16)15-11-8-5-6-9-12(11)17-3/h1,5-6,8-10H,7H2,2-3H3,(H2,14,15,16)
InChIKeyKKODNCHXRUGTCN-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.23
Rot. Bonds4

About 1-(2-methoxyphenyl)-3-pent-4-yn-2-ylurea

1-(2-methoxyphenyl)-3-pent-4-yn-2-ylurea (PubChem CID 115662879) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-pent-4-yn-2-ylurea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-pent-4-yn-2-ylurea
PubChem CID115662879
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-(2-methoxyphenyl)-3-pent-4-yn-2-ylurea
SMILESC#CCC(C)NC(=O)Nc1ccccc1OC
InChIInChI=1S/C13H16N2O2/c1-4-7-10(2)14-13(16)15-11-8-5-6-9-12(11)17-3/h1,5-6,8-10H,7H2,2-3H3,(H2,14,15,16)
InChIKeyKKODNCHXRUGTCN-UHFFFAOYSA-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-(4-hydroxybutan-2-yl)-3-(2-methoxyphenyl)urea
CID 78998444
1-(1-hydroxypropan-2-yl)-3-(2-methoxyphenyl)urea
CID 43417318
1-butan-2-yl-3-(2-methoxyphenyl)urea
CID 19167871
1-(2-methoxyphenyl)-3-propan-2-ylurea
CID 19167870
1-pent-4-yn-2-yl-3-phenylurea
CID 115661055
1-(1-cyanoethyl)-3-(2-methoxyphenyl)urea
CID 60969499
2-methyl-6-(pent-4-yn-2-ylcarbamoylamino)benzoic acid
CID 113478026
2-[(2-methoxyphenyl)carbamoylamino]butanoic acid
CID 43469980
3-cyano-N-(2-methoxyphenyl)-2-methylpropanamide
CID 82114035
N-(2-methoxyphenyl)pent-4-ynamide
CID 82363143
2-amino-3-methoxy-N-pent-4-yn-2-ylbenzamide
CID 113476878
tert-butyl N-[1-[(2-methoxyphenyl)carbamoylamino]oxypropan-2-yl]carbamate
CID 75437857

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-pent-4-yn-2-ylurea?
The IUPAC name of 1-(2-methoxyphenyl)-3-pent-4-yn-2-ylurea (CID 115662879) is 1-(2-methoxyphenyl)-3-pent-4-yn-2-ylurea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-pent-4-yn-2-ylurea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-pent-4-yn-2-ylurea is C#CCC(C)NC(=O)Nc1ccccc1OC.
What is the InChIKey of 1-(2-methoxyphenyl)-3-pent-4-yn-2-ylurea?
The InChIKey is KKODNCHXRUGTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-7-10(2)14-13(16)15-11-8-5-6-9-12(11)17-3/h1,5-6,8-10H,7H2,2-3H3,(H2,14,15,16).
What are the key properties of 1-(2-methoxyphenyl)-3-pent-4-yn-2-ylurea?
1-(2-methoxyphenyl)-3-pent-4-yn-2-ylurea 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-(2-methoxyphenyl)-3-pent-4-yn-2-ylurea is sourced from PubChem (CID 115662879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).