1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea

C15H24N2O4 — CID 51712129

IUPAC1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCCC(C)C)cc(OC)c1OC
InChIInChI=1S/C15H24N2O4/c1-10(2)6-7-16-15(18)17-11-8-12(19-3)14(21-5)13(9-11)20-4/h8-10H,6-7H2,1-5H3,(H2,16,17,18)
InChIKeyFVAROSHGIRNFFV-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.88
Rot. Bonds7

About 1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea

1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 51712129) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID51712129
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCCC(C)C)cc(OC)c1OC
InChIInChI=1S/C15H24N2O4/c1-10(2)6-7-16-15(18)17-11-8-12(19-3)14(21-5)13(9-11)20-4/h8-10H,6-7H2,1-5H3,(H2,16,17,18)
InChIKeyFVAROSHGIRNFFV-UHFFFAOYSA-N
XLogP2.88
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-3-(3,4,5-trimethoxyphenyl)urea
CID 47103391
2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 107209358
1-pentyl-3-(3,4,5-trimethoxyphenyl)urea
CID 51290149
1-(3-chloro-4-methoxyphenyl)-3-(3-methylbutyl)urea
CID 47195717
1-(4-methoxyphenyl)-3-(3-methylbutyl)urea
CID 18884814
1-[2-(4-methoxyphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 108866734
1-methyl-3-(3,4,5-trimethoxyphenyl)urea
CID 17171369
1-[(2S)-2-(diethylamino)-4-methylpentyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 51944228
2-amino-4-methyl-N-(3,4,5-trimethoxyphenyl)pentanamide
CID 24710340
2-(3-methylbutylamino)-N-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 109263606
methyl 3-methoxy-5-(3-methylbutylcarbamoylamino)-1-benzothiophene-2-carboxylate
CID 53106907
1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 49110521

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea (CID 51712129) is 1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)NCCC(C)C)cc(OC)c1OC.
What is the InChIKey of 1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is FVAROSHGIRNFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-10(2)6-7-16-15(18)17-11-8-12(19-3)14(21-5)13(9-11)20-4/h8-10H,6-7H2,1-5H3,(H2,16,17,18).
What are the key properties of 1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea?
1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 296.37 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 51712129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).