1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-prop-2-ynoxyphenyl)urea

C18H26N2O3 — CID 111521167

IUPAC1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-prop-2-ynoxyphenyl)urea
SMILESC#CCOc1cccc(NC(=O)NCC(CCO)CC(C)C)c1
InChIInChI=1S/C18H26N2O3/c1-4-10-23-17-7-5-6-16(12-17)20-18(22)19-13-15(8-9-21)11-14(2)3/h1,5-7,12,14-15,21H,8-11,13H2,2-3H3,(H2,19,20,22)
InChIKeyMLQPDLDWTTZSEK-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.86
Rot. Bonds9

About 1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-prop-2-ynoxyphenyl)urea

1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-prop-2-ynoxyphenyl)urea (PubChem CID 111521167) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-prop-2-ynoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-prop-2-ynoxyphenyl)urea
PubChem CID111521167
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-prop-2-ynoxyphenyl)urea
SMILESC#CCOc1cccc(NC(=O)NCC(CCO)CC(C)C)c1
InChIInChI=1S/C18H26N2O3/c1-4-10-23-17-7-5-6-16(12-17)20-18(22)19-13-15(8-9-21)11-14(2)3/h1,5-7,12,14-15,21H,8-11,13H2,2-3H3,(H2,19,20,22)
InChIKeyMLQPDLDWTTZSEK-UHFFFAOYSA-N
XLogP2.86
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxy-2-methylbutyl)-3-(3-prop-2-ynoxyphenyl)urea
CID 111474745
1-(3-ethoxyphenyl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 111473927
1-[2-(2-hydroxyethyl)pentyl]-3-(3-methoxyphenyl)urea
CID 103709895
1-[3-(difluoromethoxy)phenyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111473727
methyl N-(3-prop-2-ynoxyphenyl)carbamate
CID 137320753
1-[3-[(3-fluorophenyl)methoxy]phenyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111473952
1-(3-ethoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111453141
N-[2-(2-hydroxyethyl)-4-methylpentyl]-N'-(3-methylphenyl)oxamide
CID 111521522
1-(3-hydroxybutyl)-3-[3-(3-methylbutoxy)phenyl]urea
CID 111336903
1,3-bis[3-(2-methylpropoxy)phenyl]urea
CID 17170442
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-prop-2-ynoxyphenyl)urea?
The IUPAC name of 1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-prop-2-ynoxyphenyl)urea (CID 111521167) is 1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-prop-2-ynoxyphenyl)urea.
What is the SMILES notation for 1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-prop-2-ynoxyphenyl)urea?
The canonical SMILES for 1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-prop-2-ynoxyphenyl)urea is C#CCOc1cccc(NC(=O)NCC(CCO)CC(C)C)c1.
What is the InChIKey of 1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-prop-2-ynoxyphenyl)urea?
The InChIKey is MLQPDLDWTTZSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-4-10-23-17-7-5-6-16(12-17)20-18(22)19-13-15(8-9-21)11-14(2)3/h1,5-7,12,14-15,21H,8-11,13H2,2-3H3,(H2,19,20,22).
What are the key properties of 1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-prop-2-ynoxyphenyl)urea?
1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-prop-2-ynoxyphenyl)urea has a molecular weight of 318.42 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-prop-2-ynoxyphenyl)urea is sourced from PubChem (CID 111521167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).