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

C16H26N2O3 — CID 111506228

IUPAC1-[(4-ethoxy-3-methylphenyl)methyl]-3-(4-hydroxy-2-methylbutyl)urea
SMILESCCOc1ccc(CNC(=O)NCC(C)CCO)cc1C
InChIInChI=1S/C16H26N2O3/c1-4-21-15-6-5-14(9-13(15)3)11-18-16(20)17-10-12(2)7-8-19/h5-6,9,12,19H,4,7-8,10-11H2,1-3H3,(H2,17,18,20)
InChIKeyIMHIFIIAMPWNSQ-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.21
Rot. Bonds8

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

1-[(4-ethoxy-3-methylphenyl)methyl]-3-(4-hydroxy-2-methylbutyl)urea (PubChem CID 111506228) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(4-hydroxy-2-methylbutyl)urea.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methylphenyl)methyl]-3-(4-hydroxy-2-methylbutyl)urea
PubChem CID111506228
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name1-[(4-ethoxy-3-methylphenyl)methyl]-3-(4-hydroxy-2-methylbutyl)urea
SMILESCCOc1ccc(CNC(=O)NCC(C)CCO)cc1C
InChIInChI=1S/C16H26N2O3/c1-4-21-15-6-5-14(9-13(15)3)11-18-16(20)17-10-12(2)7-8-19/h5-6,9,12,19H,4,7-8,10-11H2,1-3H3,(H2,17,18,20)
InChIKeyIMHIFIIAMPWNSQ-UHFFFAOYSA-N
XLogP2.21
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111338556
4-amino-N-[(4-ethoxy-3-methylphenyl)methyl]pentanamide
CID 115156704
1-[(4-chlorophenyl)methyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111487017
N-[(4-ethoxy-3-methylphenyl)methyl]-2-(hydroxymethyl)butanamide
CID 115186556
1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111835596
1-(1-hydroxy-4-methylpentan-3-yl)-3-[(4-methoxy-3-methylphenyl)methyl]urea
CID 111505708
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111504775
1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111548172
N-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 115165723
1-(3-hydroxy-4-methylpentyl)-3-[(4-methoxy-3-methylphenyl)methyl]urea
CID 111505713
1-(4-hydroxy-2-methylbutyl)-3-(thiophen-3-ylmethyl)urea
CID 111504571
3-amino-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanamide
CID 115154979

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(4-hydroxy-2-methylbutyl)urea?
The IUPAC name of 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(4-hydroxy-2-methylbutyl)urea (CID 111506228) is 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(4-hydroxy-2-methylbutyl)urea.
What is the SMILES notation for 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(4-hydroxy-2-methylbutyl)urea?
The canonical SMILES for 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(4-hydroxy-2-methylbutyl)urea is CCOc1ccc(CNC(=O)NCC(C)CCO)cc1C.
What is the InChIKey of 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(4-hydroxy-2-methylbutyl)urea?
The InChIKey is IMHIFIIAMPWNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-4-21-15-6-5-14(9-13(15)3)11-18-16(20)17-10-12(2)7-8-19/h5-6,9,12,19H,4,7-8,10-11H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-[(4-ethoxy-3-methylphenyl)methyl]-3-(4-hydroxy-2-methylbutyl)urea?
1-[(4-ethoxy-3-methylphenyl)methyl]-3-(4-hydroxy-2-methylbutyl)urea has a molecular weight of 294.40 g/mol, XLogP of 2.21, 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-(4-hydroxy-2-methylbutyl)urea is sourced from PubChem (CID 111506228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).