1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea

C17H28N2O3 — CID 111338556

IUPAC1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
SMILESCCOc1ccc(CNC(=O)NCC(O)C(C)CC)cc1C
InChIInChI=1S/C17H28N2O3/c1-5-12(3)15(20)11-19-17(21)18-10-14-7-8-16(22-6-2)13(4)9-14/h7-9,12,15,20H,5-6,10-11H2,1-4H3,(H2,18,19,21)
InChIKeyANCZSRMLPVZSTO-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.60
Rot. Bonds8

About 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea

1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea (PubChem CID 111338556) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
PubChem CID111338556
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
SMILESCCOc1ccc(CNC(=O)NCC(O)C(C)CC)cc1C
InChIInChI=1S/C17H28N2O3/c1-5-12(3)15(20)11-19-17(21)18-10-14-7-8-16(22-6-2)13(4)9-14/h7-9,12,15,20H,5-6,10-11H2,1-4H3,(H2,18,19,21)
InChIKeyANCZSRMLPVZSTO-UHFFFAOYSA-N
XLogP2.60
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-ethoxy-3-methylphenyl)methyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111506228
4-amino-N-[(4-ethoxy-3-methylphenyl)methyl]pentanamide
CID 115156704
N-[(4-ethoxy-3-methylphenyl)methyl]-2-(hydroxymethyl)butanamide
CID 115186556
1-(2-hydroxy-3-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 111337894
1-(3-hydroxy-4-methylpentyl)-3-[(4-methoxy-3-methylphenyl)methyl]urea
CID 111505713
N-[(4-ethoxy-3-methylphenyl)methyl]azetidine-3-carboxamide
CID 115158856
1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111338023
N-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 115165723
1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111835596
3-amino-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanamide
CID 115154979
1-amino-3-[(4-ethoxy-3-methylphenyl)methylamino]propan-2-ol
CID 115121371
N-[(4-ethoxy-3-methylphenyl)methyl]furan-2-carboxamide
CID 110781919

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea?
The IUPAC name of 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea (CID 111338556) is 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea.
What is the SMILES notation for 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea?
The canonical SMILES for 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea is CCOc1ccc(CNC(=O)NCC(O)C(C)CC)cc1C.
What is the InChIKey of 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea?
The InChIKey is ANCZSRMLPVZSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-5-12(3)15(20)11-19-17(21)18-10-14-7-8-16(22-6-2)13(4)9-14/h7-9,12,15,20H,5-6,10-11H2,1-4H3,(H2,18,19,21).
What are the key properties of 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea?
1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea has a molecular weight of 308.42 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea is sourced from PubChem (CID 111338556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).