1-(1,3-benzodioxol-5-yl)-3-(pyridin-4-ylmethyl)urea

C14H13N3O3 — CID 6466164

IUPAC1-(1,3-benzodioxol-5-yl)-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H13N3O3/c18-14(16-8-10-3-5-15-6-4-10)17-11-1-2-12-13(7-11)20-9-19-12/h1-7H,8-9H2,(H2,16,17,18)
InChIKeyNIADUQIWCLTLFJ-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.13
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-(pyridin-4-ylmethyl)urea

1-(1,3-benzodioxol-5-yl)-3-(pyridin-4-ylmethyl)urea (PubChem CID 6466164) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(pyridin-4-ylmethyl)urea
PubChem CID6466164
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H13N3O3/c18-14(16-8-10-3-5-15-6-4-10)17-11-1-2-12-13(7-11)20-9-19-12/h1-7H,8-9H2,(H2,16,17,18)
InChIKeyNIADUQIWCLTLFJ-UHFFFAOYSA-N
XLogP2.13
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(pyridin-4-ylmethyl)urea (CID 6466164) is 1-(1,3-benzodioxol-5-yl)-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(pyridin-4-ylmethyl)urea is O=C(NCc1ccncc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(pyridin-4-ylmethyl)urea?
The InChIKey is NIADUQIWCLTLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c18-14(16-8-10-3-5-15-6-4-10)17-11-1-2-12-13(7-11)20-9-19-12/h1-7H,8-9H2,(H2,16,17,18).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(pyridin-4-ylmethyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(pyridin-4-ylmethyl)urea has a molecular weight of 271.28 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 6466164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).