1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(4-prop-2-ynoxyphenyl)urea

C16H20N2O3 — CID 71860767

IUPAC1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(4-prop-2-ynoxyphenyl)urea
SMILESC#CCOc1ccc(NC(=O)N(C)CC(O)C2CC2)cc1
InChIInChI=1S/C16H20N2O3/c1-3-10-21-14-8-6-13(7-9-14)17-16(20)18(2)11-15(19)12-4-5-12/h1,6-9,12,15,19H,4-5,10-11H2,2H3,(H,17,20)
InChIKeyZCNYXOCOXKQTFG-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.93
Rot. Bonds6

About 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(4-prop-2-ynoxyphenyl)urea

1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(4-prop-2-ynoxyphenyl)urea (PubChem CID 71860767) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(4-prop-2-ynoxyphenyl)urea.

Molecular Properties

Compound Name1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(4-prop-2-ynoxyphenyl)urea
PubChem CID71860767
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(4-prop-2-ynoxyphenyl)urea
SMILESC#CCOc1ccc(NC(=O)N(C)CC(O)C2CC2)cc1
InChIInChI=1S/C16H20N2O3/c1-3-10-21-14-8-6-13(7-9-14)17-16(20)18(2)11-15(19)12-4-5-12/h1,6-9,12,15,19H,4-5,10-11H2,2H3,(H,17,20)
InChIKeyZCNYXOCOXKQTFG-UHFFFAOYSA-N
XLogP1.93
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[4-(methylsulfanylmethyl)phenyl]urea
CID 111859231
1-(2-cyclopropyl-2-hydroxyethyl)-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea
CID 111859076
3-(4-bromo-3-methoxyphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859315
1-(2-cyclopropyl-2-hydroxyethyl)-3-(3,5-dichlorophenyl)-1-methylurea
CID 111859033
3-(4-chloro-3-fluorophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859145
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-(4-prop-2-ynoxyphenyl)urea
CID 71981543
1-(2-cyclopropyl-2-hydroxyethyl)-3-(1-ethyl-6-oxo-3-pyridinyl)-1-methylurea
CID 111859174
3-(4-chloro-3-nitrophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859060
1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-(2-pyridin-2-ylethynyl)phenyl]urea
CID 96560355
1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea
CID 20507025
3-(2-bromophenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859004
1-ethenyl-1-(methyliminomethyl)-3-(4-prop-2-ynoxyphenyl)urea
CID 144819633

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(4-prop-2-ynoxyphenyl)urea?
The IUPAC name of 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(4-prop-2-ynoxyphenyl)urea (CID 71860767) is 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(4-prop-2-ynoxyphenyl)urea.
What is the SMILES notation for 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(4-prop-2-ynoxyphenyl)urea?
The canonical SMILES for 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(4-prop-2-ynoxyphenyl)urea is C#CCOc1ccc(NC(=O)N(C)CC(O)C2CC2)cc1.
What is the InChIKey of 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(4-prop-2-ynoxyphenyl)urea?
The InChIKey is ZCNYXOCOXKQTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-10-21-14-8-6-13(7-9-14)17-16(20)18(2)11-15(19)12-4-5-12/h1,6-9,12,15,19H,4-5,10-11H2,2H3,(H,17,20).
What are the key properties of 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(4-prop-2-ynoxyphenyl)urea?
1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(4-prop-2-ynoxyphenyl)urea has a molecular weight of 288.35 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(4-prop-2-ynoxyphenyl)urea is sourced from PubChem (CID 71860767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).