1-butyl-3-[4-ethoxy-3-(hydroxymethyl)phenyl]urea

C14H22N2O3 — CID 54903739

IUPAC1-butyl-3-[4-ethoxy-3-(hydroxymethyl)phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(OCC)c(CO)c1
InChIInChI=1S/C14H22N2O3/c1-3-5-8-15-14(18)16-12-6-7-13(19-4-2)11(9-12)10-17/h6-7,9,17H,3-5,8,10H2,1-2H3,(H2,15,16,18)
InChIKeyBMJFFFUQEARJJJ-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.50
Rot. Bonds7

About 1-butyl-3-[4-ethoxy-3-(hydroxymethyl)phenyl]urea

1-butyl-3-[4-ethoxy-3-(hydroxymethyl)phenyl]urea (PubChem CID 54903739) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-butyl-3-[4-ethoxy-3-(hydroxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[4-ethoxy-3-(hydroxymethyl)phenyl]urea
PubChem CID54903739
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name1-butyl-3-[4-ethoxy-3-(hydroxymethyl)phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(OCC)c(CO)c1
InChIInChI=1S/C14H22N2O3/c1-3-5-8-15-14(18)16-12-6-7-13(19-4-2)11(9-12)10-17/h6-7,9,17H,3-5,8,10H2,1-2H3,(H2,15,16,18)
InChIKeyBMJFFFUQEARJJJ-UHFFFAOYSA-N
XLogP2.50
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.50
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

N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide
CID 61015482
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-methylpropanamide
CID 61015215
ethyl N-[4-ethoxy-3-(hydroxymethyl)phenyl]carbamate
CID 54903026
1-butyl-3-(3-ethyl-4-methylphenyl)urea
CID 113356321
3-[4-ethoxy-3-(hydroxymethyl)anilino]-3-oxopropanoic acid
CID 62231238
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-hydroxypentanamide
CID 79191202
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2,2-difluoroacetamide
CID 103513891
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide
CID 54903166
3-chloro-N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide
CID 54880126
2-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide
CID 54880153
2-amino-N-[2-[4-ethoxy-3-(hydroxymethyl)anilino]-2-oxoethyl]acetamide
CID 60980090
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylbenzamide
CID 61013736

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-ethoxy-3-(hydroxymethyl)phenyl]urea?
The IUPAC name of 1-butyl-3-[4-ethoxy-3-(hydroxymethyl)phenyl]urea (CID 54903739) is 1-butyl-3-[4-ethoxy-3-(hydroxymethyl)phenyl]urea.
What is the SMILES notation for 1-butyl-3-[4-ethoxy-3-(hydroxymethyl)phenyl]urea?
The canonical SMILES for 1-butyl-3-[4-ethoxy-3-(hydroxymethyl)phenyl]urea is CCCCNC(=O)Nc1ccc(OCC)c(CO)c1.
What is the InChIKey of 1-butyl-3-[4-ethoxy-3-(hydroxymethyl)phenyl]urea?
The InChIKey is BMJFFFUQEARJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-5-8-15-14(18)16-12-6-7-13(19-4-2)11(9-12)10-17/h6-7,9,17H,3-5,8,10H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-butyl-3-[4-ethoxy-3-(hydroxymethyl)phenyl]urea?
1-butyl-3-[4-ethoxy-3-(hydroxymethyl)phenyl]urea has a molecular weight of 266.34 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-ethoxy-3-(hydroxymethyl)phenyl]urea is sourced from PubChem (CID 54903739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).