1-(3-hydroxypropyl)-3-(4-prop-2-ynoxyphenyl)urea

C13H16N2O3 — CID 111109521

IUPAC1-(3-hydroxypropyl)-3-(4-prop-2-ynoxyphenyl)urea
SMILESC#CCOc1ccc(NC(=O)NCCCO)cc1
InChIInChI=1S/C13H16N2O3/c1-2-10-18-12-6-4-11(5-7-12)15-13(17)14-8-3-9-16/h1,4-7,16H,3,8-10H2,(H2,14,15,17)
InChIKeyJZWBOWAGZZCMDI-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.20
Rot. Bonds6

About 1-(3-hydroxypropyl)-3-(4-prop-2-ynoxyphenyl)urea

1-(3-hydroxypropyl)-3-(4-prop-2-ynoxyphenyl)urea (PubChem CID 111109521) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-(4-prop-2-ynoxyphenyl)urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-(4-prop-2-ynoxyphenyl)urea
PubChem CID111109521
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-(3-hydroxypropyl)-3-(4-prop-2-ynoxyphenyl)urea
SMILESC#CCOc1ccc(NC(=O)NCCCO)cc1
InChIInChI=1S/C13H16N2O3/c1-2-10-18-12-6-4-11(5-7-12)15-13(17)14-8-3-9-16/h1,4-7,16H,3,8-10H2,(H2,14,15,17)
InChIKeyJZWBOWAGZZCMDI-UHFFFAOYSA-N
XLogP1.20
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-hydroxyhexyl)-3-(4-methoxyphenyl)urea
CID 103918690
1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-prop-2-ynoxyphenyl)urea
CID 111453545
(Z)-4-oxo-4-(4-prop-2-ynoxyanilino)but-2-enoic acid
CID 174335661
1-[3-(diethylamino)propyl]-3-(4-ethoxyphenyl)urea
CID 3669043
1-(3-hydroxypropyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875286
1-[4-(2-methoxyethoxy)phenyl]-3-pentylurea
CID 47202619
1-hydroxy-N-(4-prop-2-ynoxyphenyl)cyclopentane-1-carboxamide
CID 111109306
1-(4-phenoxybutyl)-3-phenylurea
CID 19353776
1-(3-hydroxypropyl)-3-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]urea
CID 23642222
1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(3-pyridin-4-yloxyphenyl)urea
CID 86940266
1-(3-ethoxyphenyl)-3-(3-hydroxypropyl)urea
CID 110896937
1-[3-(dimethylamino)propyl]-3-(4-propan-2-yloxyphenyl)urea
CID 108988372

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-(4-prop-2-ynoxyphenyl)urea?
The IUPAC name of 1-(3-hydroxypropyl)-3-(4-prop-2-ynoxyphenyl)urea (CID 111109521) is 1-(3-hydroxypropyl)-3-(4-prop-2-ynoxyphenyl)urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-(4-prop-2-ynoxyphenyl)urea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-(4-prop-2-ynoxyphenyl)urea is C#CCOc1ccc(NC(=O)NCCCO)cc1.
What is the InChIKey of 1-(3-hydroxypropyl)-3-(4-prop-2-ynoxyphenyl)urea?
The InChIKey is JZWBOWAGZZCMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-10-18-12-6-4-11(5-7-12)15-13(17)14-8-3-9-16/h1,4-7,16H,3,8-10H2,(H2,14,15,17).
What are the key properties of 1-(3-hydroxypropyl)-3-(4-prop-2-ynoxyphenyl)urea?
1-(3-hydroxypropyl)-3-(4-prop-2-ynoxyphenyl)urea has a molecular weight of 248.28 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-(4-prop-2-ynoxyphenyl)urea is sourced from PubChem (CID 111109521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).