1-butyl-3-(3,5-dimethoxyphenyl)urea

C13H20N2O3 — CID 47103671

IUPAC1-butyl-3-(3,5-dimethoxyphenyl)urea
SMILESCCCCNC(=O)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C13H20N2O3/c1-4-5-6-14-13(16)15-10-7-11(17-2)9-12(8-10)18-3/h7-9H,4-6H2,1-3H3,(H2,14,15,16)
InChIKeySJDMSIRNFPTYCM-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.63
Rot. Bonds6

About 1-butyl-3-(3,5-dimethoxyphenyl)urea

1-butyl-3-(3,5-dimethoxyphenyl)urea (PubChem CID 47103671) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-butyl-3-(3,5-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-butyl-3-(3,5-dimethoxyphenyl)urea
PubChem CID47103671
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-butyl-3-(3,5-dimethoxyphenyl)urea
SMILESCCCCNC(=O)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C13H20N2O3/c1-4-5-6-14-13(16)15-10-7-11(17-2)9-12(8-10)18-3/h7-9H,4-6H2,1-3H3,(H2,14,15,16)
InChIKeySJDMSIRNFPTYCM-UHFFFAOYSA-N
XLogP2.63
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(3,4,5-trimethoxyphenyl)urea
CID 47103391
N-butyl-2-(3,5-dimethoxyanilino)acetamide
CID 32913276
1-dodecyl-3-(4-methoxyphenyl)urea
CID 172727415
1-pentyl-3-(3,4,5-trimethoxyphenyl)urea
CID 51290149
N-butyl-4-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 3970845
1-butyl-3-(3,5-dichloro-4-hydroxyphenyl)urea
CID 82884668
1-(4-amino-3-methoxyphenyl)-3-butylurea
CID 61241787
1-(3,5-dimethoxyphenyl)-3-[2-(2-ethoxyphenyl)ethyl]urea
CID 3502987
2-(butylcarbamoylamino)-5-methoxybenzoic acid
CID 115411198
1-(3,5-dimethoxyphenyl)-3-(2-morpholin-4-ylethyl)urea
CID 16645776
1-(3-butoxypropyl)-3-(3,5-dimethylphenyl)urea
CID 127566183
N-(3,5-dimethoxyphenyl)acetamide
CID 702039

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3,5-dimethoxyphenyl)urea?
The IUPAC name of 1-butyl-3-(3,5-dimethoxyphenyl)urea (CID 47103671) is 1-butyl-3-(3,5-dimethoxyphenyl)urea.
What is the SMILES notation for 1-butyl-3-(3,5-dimethoxyphenyl)urea?
The canonical SMILES for 1-butyl-3-(3,5-dimethoxyphenyl)urea is CCCCNC(=O)Nc1cc(OC)cc(OC)c1.
What is the InChIKey of 1-butyl-3-(3,5-dimethoxyphenyl)urea?
The InChIKey is SJDMSIRNFPTYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-5-6-14-13(16)15-10-7-11(17-2)9-12(8-10)18-3/h7-9H,4-6H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-butyl-3-(3,5-dimethoxyphenyl)urea?
1-butyl-3-(3,5-dimethoxyphenyl)urea has a molecular weight of 252.31 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3,5-dimethoxyphenyl)urea is sourced from PubChem (CID 47103671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).