1-(4-hydroxy-2-methylbutyl)-3-(3-prop-2-ynoxyphenyl)urea

C15H20N2O3 — CID 111474745

IUPAC1-(4-hydroxy-2-methylbutyl)-3-(3-prop-2-ynoxyphenyl)urea
SMILESC#CCOc1cccc(NC(=O)NCC(C)CCO)c1
InChIInChI=1S/C15H20N2O3/c1-3-9-20-14-6-4-5-13(10-14)17-15(19)16-11-12(2)7-8-18/h1,4-6,10,12,18H,7-9,11H2,2H3,(H2,16,17,19)
InChIKeySHRODRRZHBNLOY-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.84
Rot. Bonds7

About 1-(4-hydroxy-2-methylbutyl)-3-(3-prop-2-ynoxyphenyl)urea

1-(4-hydroxy-2-methylbutyl)-3-(3-prop-2-ynoxyphenyl)urea (PubChem CID 111474745) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylbutyl)-3-(3-prop-2-ynoxyphenyl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylbutyl)-3-(3-prop-2-ynoxyphenyl)urea
PubChem CID111474745
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-(4-hydroxy-2-methylbutyl)-3-(3-prop-2-ynoxyphenyl)urea
SMILESC#CCOc1cccc(NC(=O)NCC(C)CCO)c1
InChIInChI=1S/C15H20N2O3/c1-3-9-20-14-6-4-5-13(10-14)17-15(19)16-11-12(2)7-8-18/h1,4-6,10,12,18H,7-9,11H2,2H3,(H2,16,17,19)
InChIKeySHRODRRZHBNLOY-UHFFFAOYSA-N
XLogP1.84
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-hydroxy-2-methylbutyl)-3-(3-prop-2-ynoxyphenyl)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

1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-prop-2-ynoxyphenyl)urea
CID 111521167
1-[3-(difluoromethoxy)phenyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111473727
1-[3-[(3-fluorophenyl)methoxy]phenyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111473952
methyl N-(3-prop-2-ynoxyphenyl)carbamate
CID 137320753
1-(3-ethoxyphenyl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 111473927
1-(3-ethoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111453141
1-(4-hydroxy-2-methylbutyl)-3-[4-(3-methylbutoxy)phenyl]urea
CID 111521334
1-[2-(2-hydroxyethyl)pentyl]-3-(3-methoxyphenyl)urea
CID 103709895
1-[4-(3-fluorophenoxy)phenyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111473971
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-prop-2-ynoxyphenyl)urea
CID 71865812
1-[3-(cyanomethoxy)phenyl]-3-ethylurea
CID 43175550
N-[3-[4-[(3-methoxyphenyl)carbamoylamino]but-2-ynoxy]phenyl]acetamide
CID 90577447

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methylbutyl)-3-(3-prop-2-ynoxyphenyl)urea?
The IUPAC name of 1-(4-hydroxy-2-methylbutyl)-3-(3-prop-2-ynoxyphenyl)urea (CID 111474745) is 1-(4-hydroxy-2-methylbutyl)-3-(3-prop-2-ynoxyphenyl)urea.
What is the SMILES notation for 1-(4-hydroxy-2-methylbutyl)-3-(3-prop-2-ynoxyphenyl)urea?
The canonical SMILES for 1-(4-hydroxy-2-methylbutyl)-3-(3-prop-2-ynoxyphenyl)urea is C#CCOc1cccc(NC(=O)NCC(C)CCO)c1.
What is the InChIKey of 1-(4-hydroxy-2-methylbutyl)-3-(3-prop-2-ynoxyphenyl)urea?
The InChIKey is SHRODRRZHBNLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-9-20-14-6-4-5-13(10-14)17-15(19)16-11-12(2)7-8-18/h1,4-6,10,12,18H,7-9,11H2,2H3,(H2,16,17,19).
What are the key properties of 1-(4-hydroxy-2-methylbutyl)-3-(3-prop-2-ynoxyphenyl)urea?
1-(4-hydroxy-2-methylbutyl)-3-(3-prop-2-ynoxyphenyl)urea has a molecular weight of 276.34 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-methylbutyl)-3-(3-prop-2-ynoxyphenyl)urea is sourced from PubChem (CID 111474745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).