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

C20H24N2O4 — CID 52641021

IUPAC1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1cccc(COc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H24N2O4/c1-2-3-4-10-21-20(23)22-16-7-5-6-15(11-16)13-24-17-8-9-18-19(12-17)26-14-25-18/h5-9,11-12H,2-4,10,13-14H2,1H3,(H2,21,22,23)
InChIKeyDRUOREWQBSGZST-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.31
Rot. Bonds8

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

1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-pentylurea (PubChem CID 52641021) 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-pentylurea.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-pentylurea
PubChem CID52641021
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1cccc(COc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H24N2O4/c1-2-3-4-10-21-20(23)22-16-7-5-6-15(11-16)13-24-17-8-9-18-19(12-17)26-14-25-18/h5-9,11-12H,2-4,10,13-14H2,1H3,(H2,21,22,23)
InChIKeyDRUOREWQBSGZST-UHFFFAOYSA-N
XLogP4.31
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(3-methylbutyl)urea
CID 52641109
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
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
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 119729232
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-methoxybenzamide
CID 55804746
2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-methoxypropanamide
CID 120986488
2-(1,3-benzodioxol-5-yloxy)-N-(butylcarbamoyl)acetamide
CID 9137733
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119729227
(2S)-2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-4-methylsulfanylbutanamide
CID 119292469
1-[3-(cyclopropylmethoxymethyl)phenyl]-3-hexylurea
CID 60589978
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-pentylurea?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-pentylurea (CID 52641021) is 1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-pentylurea.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-pentylurea?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-pentylurea is CCCCCNC(=O)Nc1cccc(COc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-pentylurea?
The InChIKey is DRUOREWQBSGZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-2-3-4-10-21-20(23)22-16-7-5-6-15(11-16)13-24-17-8-9-18-19(12-17)26-14-25-18/h5-9,11-12H,2-4,10,13-14H2,1H3,(H2,21,22,23).
What are the key properties of 1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-pentylurea?
1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-pentylurea has a molecular weight of 356.42 g/mol, XLogP of 4.31, 8 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-pentylurea is sourced from PubChem (CID 52641021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).