1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)urea

C21H26N4O3 — CID 55808906

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)urea
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)NC1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H26N4O3/c1-2-24(14-16-6-7-18-19(13-16)28-15-27-18)21(26)23-17-8-11-25(12-9-17)20-5-3-4-10-22-20/h3-7,10,13,17H,2,8-9,11-12,14-15H2,1H3,(H,23,26)
InChIKeyVMQPBOCDSPQIPX-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.01
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)urea

1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)urea (PubChem CID 55808906) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)urea
PubChem CID55808906
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)urea
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)NC1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H26N4O3/c1-2-24(14-16-6-7-18-19(13-16)28-15-27-18)21(26)23-17-8-11-25(12-9-17)20-5-3-4-10-22-20/h3-7,10,13,17H,2,8-9,11-12,14-15H2,1H3,(H,23,26)
InChIKeyVMQPBOCDSPQIPX-UHFFFAOYSA-N
XLogP3.01
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)urea (CID 55808906) is 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)urea is CCN(Cc1ccc2c(c1)OCO2)C(=O)NC1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)urea?
The InChIKey is VMQPBOCDSPQIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-2-24(14-16-6-7-18-19(13-16)28-15-27-18)21(26)23-17-8-11-25(12-9-17)20-5-3-4-10-22-20/h3-7,10,13,17H,2,8-9,11-12,14-15H2,1H3,(H,23,26).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)urea has a molecular weight of 382.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 55808906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).