1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(3-methylbutyl)urea

C20H24N2O4 — CID 52641109

IUPAC1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(3-methylbutyl)urea
SMILESCC(C)CCNC(=O)Nc1cccc(COc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H24N2O4/c1-14(2)8-9-21-20(23)22-16-5-3-4-15(10-16)12-24-17-6-7-18-19(11-17)26-13-25-18/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H2,21,22,23)
InChIKeyYQFLBPQKXSAQEF-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.16
Rot. Bonds7

About 1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(3-methylbutyl)urea

1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(3-methylbutyl)urea (PubChem CID 52641109) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(3-methylbutyl)urea.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(3-methylbutyl)urea
PubChem CID52641109
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(3-methylbutyl)urea
SMILESCC(C)CCNC(=O)Nc1cccc(COc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H24N2O4/c1-14(2)8-9-21-20(23)22-16-5-3-4-15(10-16)12-24-17-6-7-18-19(11-17)26-13-25-18/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H2,21,22,23)
InChIKeyYQFLBPQKXSAQEF-UHFFFAOYSA-N
XLogP4.16
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(3-methylbutyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-pentylurea
CID 52641021
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 119729232
N-[3-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55804995
2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]pentanamide
CID 119292475
(2S)-2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-4-methylsulfanylbutanamide
CID 119292469
2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-methoxypropanamide
CID 120986488
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-methoxybenzamide
CID 55804746
N-[1-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55970882
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119729227
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]morpholine-2-carboxamide
CID 119729240
1-(1,3-benzodioxol-5-yl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972484
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112975161

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(3-methylbutyl)urea?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(3-methylbutyl)urea (CID 52641109) is 1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(3-methylbutyl)urea.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(3-methylbutyl)urea?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(3-methylbutyl)urea is CC(C)CCNC(=O)Nc1cccc(COc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(3-methylbutyl)urea?
The InChIKey is YQFLBPQKXSAQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-14(2)8-9-21-20(23)22-16-5-3-4-15(10-16)12-24-17-6-7-18-19(11-17)26-13-25-18/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(3-methylbutyl)urea?
1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(3-methylbutyl)urea has a molecular weight of 356.42 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(3-methylbutyl)urea is sourced from PubChem (CID 52641109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).