1-(1,3-benzodioxol-5-yl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea

C23H22N4O3 — CID 118716117

IUPAC1-(1,3-benzodioxol-5-yl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea
SMILESO=C(Nc1cccc(-c2cccc(N3CCCC3)n2)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H22N4O3/c28-23(25-18-9-10-20-21(14-18)30-15-29-20)24-17-6-3-5-16(13-17)19-7-4-8-22(26-19)27-11-1-2-12-27/h3-10,13-14H,1-2,11-12,15H2,(H2,24,25,28)
InChIKeyGTWJSXNAWWCMLN-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.72
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea

1-(1,3-benzodioxol-5-yl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea (PubChem CID 118716117) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea
PubChem CID118716117
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea
SMILESO=C(Nc1cccc(-c2cccc(N3CCCC3)n2)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H22N4O3/c28-23(25-18-9-10-20-21(14-18)30-15-29-20)24-17-6-3-5-16(13-17)19-7-4-8-22(26-19)27-11-1-2-12-27/h3-10,13-14H,1-2,11-12,15H2,(H2,24,25,28)
InChIKeyGTWJSXNAWWCMLN-UHFFFAOYSA-N
XLogP4.72
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea (CID 118716117) is 1-(1,3-benzodioxol-5-yl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea is O=C(Nc1cccc(-c2cccc(N3CCCC3)n2)c1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea?
The InChIKey is GTWJSXNAWWCMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c28-23(25-18-9-10-20-21(14-18)30-15-29-20)24-17-6-3-5-16(13-17)19-7-4-8-22(26-19)27-11-1-2-12-27/h3-10,13-14H,1-2,11-12,15H2,(H2,24,25,28).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea has a molecular weight of 402.45 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea is sourced from PubChem (CID 118716117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).