1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea

C20H22N4O4 — CID 127233403

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea
SMILESO=C(NCc1ccc2c(c1)OCO2)NC1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C20H22N4O4/c25-19(15-3-7-21-8-4-15)24-9-5-16(6-10-24)23-20(26)22-12-14-1-2-17-18(11-14)28-13-27-17/h1-4,7-8,11,16H,5-6,9-10,12-13H2,(H2,22,23,26)
InChIKeySOSBEJIOLSPLNV-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.91
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea (PubChem CID 127233403) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea
PubChem CID127233403
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea
SMILESO=C(NCc1ccc2c(c1)OCO2)NC1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C20H22N4O4/c25-19(15-3-7-21-8-4-15)24-9-5-16(6-10-24)23-20(26)22-12-14-1-2-17-18(11-14)28-13-27-17/h1-4,7-8,11,16H,5-6,9-10,12-13H2,(H2,22,23,26)
InChIKeySOSBEJIOLSPLNV-UHFFFAOYSA-N
XLogP1.91
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrazol-1-ylcyclohexyl)urea
CID 126851744
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
N-(1,3-benzodioxol-5-ylmethyl)-4-(phenylcarbamoylamino)piperidine-1-carboxamide
CID 47849124
1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea
CID 115755744
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)piperidin-1-yl]acetamide
CID 51077514
[4-[4-(1,3-benzodioxol-5-ylmethylamino)piperidin-1-yl]phenyl]-morpholin-4-ylmethanone
CID 26361591
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 72853989
5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
CID 109105830
N-(1,3-benzodioxol-5-ylmethyl)-4-(triazol-2-yl)piperidine-1-carboxamide
CID 121165135
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)acetamide
CID 108998669
N-(1,3-benzodioxol-5-yl)-1-[4-[(propan-2-ylcarbamoylamino)methyl]benzoyl]piperidine-4-carboxamide
CID 31715054
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 51083405

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea (CID 127233403) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea is O=C(NCc1ccc2c(c1)OCO2)NC1CCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea?
The InChIKey is SOSBEJIOLSPLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c25-19(15-3-7-21-8-4-15)24-9-5-16(6-10-24)23-20(26)22-12-14-1-2-17-18(11-14)28-13-27-17/h1-4,7-8,11,16H,5-6,9-10,12-13H2,(H2,22,23,26).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea has a molecular weight of 382.42 g/mol, XLogP of 1.91, 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-ylmethyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea is sourced from PubChem (CID 127233403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).