1-butyl-3-(3-ethyl-4-methylphenyl)urea

C14H22N2O — CID 113356321

IUPAC1-butyl-3-(3-ethyl-4-methylphenyl)urea
SMILESCCCCNC(=O)Nc1ccc(C)c(CC)c1
InChIInChI=1S/C14H22N2O/c1-4-6-9-15-14(17)16-13-8-7-11(3)12(5-2)10-13/h7-8,10H,4-6,9H2,1-3H3,(H2,15,16,17)
InChIKeyDOUKDIBGDCHPAW-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.48
Rot. Bonds5

About 1-butyl-3-(3-ethyl-4-methylphenyl)urea

1-butyl-3-(3-ethyl-4-methylphenyl)urea (PubChem CID 113356321) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-butyl-3-(3-ethyl-4-methylphenyl)urea.

Molecular Properties

Compound Name1-butyl-3-(3-ethyl-4-methylphenyl)urea
PubChem CID113356321
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name1-butyl-3-(3-ethyl-4-methylphenyl)urea
SMILESCCCCNC(=O)Nc1ccc(C)c(CC)c1
InChIInChI=1S/C14H22N2O/c1-4-6-9-15-14(17)16-13-8-7-11(3)12(5-2)10-13/h7-8,10H,4-6,9H2,1-3H3,(H2,15,16,17)
InChIKeyDOUKDIBGDCHPAW-UHFFFAOYSA-N
XLogP3.48
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
4-(butylcarbamoylamino)-2-methylbenzenesulfonyl chloride
CID 2757353
1-butyl-3-[4-ethoxy-3-(hydroxymethyl)phenyl]urea
CID 54903739
1-(4-aminophenyl)-3-butylurea
CID 28785616
1-butyl-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 17267646
1-butyl-3-(2-ethyl-6-methylphenyl)urea
CID 4278345
2-bromo-5-(butylcarbamoylamino)benzoic acid
CID 115295946
1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea
CID 6437224
1-butyl-3-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]urea
CID 60814559
1-hexyl-3-(4-methyl-3-nitrophenyl)urea
CID 47192495
(2R)-2-[(3-ethyl-4-methylphenyl)carbamoylamino]propanoic acid
CID 114189010
[4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid
CID 69144351

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-ethyl-4-methylphenyl)urea?
The IUPAC name of 1-butyl-3-(3-ethyl-4-methylphenyl)urea (CID 113356321) is 1-butyl-3-(3-ethyl-4-methylphenyl)urea.
What is the SMILES notation for 1-butyl-3-(3-ethyl-4-methylphenyl)urea?
The canonical SMILES for 1-butyl-3-(3-ethyl-4-methylphenyl)urea is CCCCNC(=O)Nc1ccc(C)c(CC)c1.
What is the InChIKey of 1-butyl-3-(3-ethyl-4-methylphenyl)urea?
The InChIKey is DOUKDIBGDCHPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-4-6-9-15-14(17)16-13-8-7-11(3)12(5-2)10-13/h7-8,10H,4-6,9H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-butyl-3-(3-ethyl-4-methylphenyl)urea?
1-butyl-3-(3-ethyl-4-methylphenyl)urea has a molecular weight of 234.34 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-ethyl-4-methylphenyl)urea is sourced from PubChem (CID 113356321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).