1-(4-hydroxy-2-methylpentyl)-3-[2-(4-methylphenoxy)ethyl]urea

C16H26N2O3 — CID 111453932

IUPAC1-(4-hydroxy-2-methylpentyl)-3-[2-(4-methylphenoxy)ethyl]urea
SMILESCc1ccc(OCCNC(=O)NCC(C)CC(C)O)cc1
InChIInChI=1S/C16H26N2O3/c1-12-4-6-15(7-5-12)21-9-8-17-16(20)18-11-13(2)10-14(3)19/h4-7,13-14,19H,8-11H2,1-3H3,(H2,17,18,20)
InChIKeyCVXLHOOUSRAUSR-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.08
Rot. Bonds8

About 1-(4-hydroxy-2-methylpentyl)-3-[2-(4-methylphenoxy)ethyl]urea

1-(4-hydroxy-2-methylpentyl)-3-[2-(4-methylphenoxy)ethyl]urea (PubChem CID 111453932) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylpentyl)-3-[2-(4-methylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylpentyl)-3-[2-(4-methylphenoxy)ethyl]urea
PubChem CID111453932
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name1-(4-hydroxy-2-methylpentyl)-3-[2-(4-methylphenoxy)ethyl]urea
SMILESCc1ccc(OCCNC(=O)NCC(C)CC(C)O)cc1
InChIInChI=1S/C16H26N2O3/c1-12-4-6-15(7-5-12)21-9-8-17-16(20)18-11-13(2)10-14(3)19/h4-7,13-14,19H,8-11H2,1-3H3,(H2,17,18,20)
InChIKeyCVXLHOOUSRAUSR-UHFFFAOYSA-N
XLogP2.08
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,6-dimethylphenoxy)ethyl]-3-(4-hydroxy-2-methylpentyl)urea
CID 111454636
1-(4-hydroxy-2-methylpentyl)-3-[2-(4-methylphenyl)ethyl]urea
CID 111455573
1-ethyl-3-[2-(4-methylphenoxy)ethyl]urea
CID 47103272
1,3-bis[4-(4-methylphenoxy)butyl]urea
CID 47093546
2-methyl-3-(methylamino)-N-[2-(4-methylphenoxy)ethyl]propanamide;hydrochloride
CID 119681162
1-[3-(dimethylamino)propyl]-3-[2-(4-methylphenoxy)ethyl]urea
CID 112970015
1-[2-(4-methoxyphenoxy)ethyl]-3-(4-methylphenyl)urea
CID 51244378
N-[2-(4-methylphenoxy)ethyl]-2-(4-methylphenyl)acetamide
CID 40724453
1-[2-(4-methoxyphenyl)ethyl]-3-[2-(4-methylphenoxy)ethyl]urea
CID 112970038
2-[3-(4-methylphenoxy)propylcarbamoylamino]propanoic acid
CID 108881262
1-[2-(4-chlorophenoxy)propyl]-3-(4-hydroxy-2-methylpentyl)urea
CID 111509009
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]urea
CID 110924287

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methylpentyl)-3-[2-(4-methylphenoxy)ethyl]urea?
The IUPAC name of 1-(4-hydroxy-2-methylpentyl)-3-[2-(4-methylphenoxy)ethyl]urea (CID 111453932) is 1-(4-hydroxy-2-methylpentyl)-3-[2-(4-methylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2-methylpentyl)-3-[2-(4-methylphenoxy)ethyl]urea?
The canonical SMILES for 1-(4-hydroxy-2-methylpentyl)-3-[2-(4-methylphenoxy)ethyl]urea is Cc1ccc(OCCNC(=O)NCC(C)CC(C)O)cc1.
What is the InChIKey of 1-(4-hydroxy-2-methylpentyl)-3-[2-(4-methylphenoxy)ethyl]urea?
The InChIKey is CVXLHOOUSRAUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-12-4-6-15(7-5-12)21-9-8-17-16(20)18-11-13(2)10-14(3)19/h4-7,13-14,19H,8-11H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(4-hydroxy-2-methylpentyl)-3-[2-(4-methylphenoxy)ethyl]urea?
1-(4-hydroxy-2-methylpentyl)-3-[2-(4-methylphenoxy)ethyl]urea has a molecular weight of 294.39 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-methylpentyl)-3-[2-(4-methylphenoxy)ethyl]urea is sourced from PubChem (CID 111453932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).