N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylpiperazine-1-carbonyl)pyridine-3-carboxamide

C21H24N4O4 — CID 109104549

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylpiperazine-1-carbonyl)pyridine-3-carboxamide
SMILESCCN1CCN(C(=O)c2cncc(C(=O)NCc3ccc4c(c3)OCO4)c2)CC1
InChIInChI=1S/C21H24N4O4/c1-2-24-5-7-25(8-6-24)21(27)17-10-16(12-22-13-17)20(26)23-11-15-3-4-18-19(9-15)29-14-28-18/h3-4,9-10,12-13H,2,5-8,11,14H2,1H3,(H,23,26)
InChIKeyKNMPFPMYMITAKH-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.52
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylpiperazine-1-carbonyl)pyridine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylpiperazine-1-carbonyl)pyridine-3-carboxamide (PubChem CID 109104549) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylpiperazine-1-carbonyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylpiperazine-1-carbonyl)pyridine-3-carboxamide
PubChem CID109104549
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylpiperazine-1-carbonyl)pyridine-3-carboxamide
SMILESCCN1CCN(C(=O)c2cncc(C(=O)NCc3ccc4c(c3)OCO4)c2)CC1
InChIInChI=1S/C21H24N4O4/c1-2-24-5-7-25(8-6-24)21(27)17-10-16(12-22-13-17)20(26)23-11-15-3-4-18-19(9-15)29-14-28-18/h3-4,9-10,12-13H,2,5-8,11,14H2,1H3,(H,23,26)
InChIKeyKNMPFPMYMITAKH-UHFFFAOYSA-N
XLogP1.52
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
CID 109105830
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
5-(4-ethylpiperazine-1-carbonyl)-N-[(3-methylphenyl)methyl]pyridine-3-carboxamide
CID 109104539
5-(4-ethylpiperazine-1-carbonyl)-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide
CID 109104543
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-methoxypropyl)pyridine-3,5-dicarboxamide
CID 109103588
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108960867
5-(1,3-benzodioxol-5-ylamino)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
CID 109234631
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(3-methylphenyl)pyridine-3,5-dicarboxamide
CID 109105833
N-(1,3-benzodioxol-5-ylmethyl)-5-(2-ethylpiperidin-1-yl)pyridine-3-carboxamide
CID 109234587
4-[5-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230730

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylpiperazine-1-carbonyl)pyridine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylpiperazine-1-carbonyl)pyridine-3-carboxamide (CID 109104549) is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylpiperazine-1-carbonyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylpiperazine-1-carbonyl)pyridine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylpiperazine-1-carbonyl)pyridine-3-carboxamide is CCN1CCN(C(=O)c2cncc(C(=O)NCc3ccc4c(c3)OCO4)c2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylpiperazine-1-carbonyl)pyridine-3-carboxamide?
The InChIKey is KNMPFPMYMITAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-2-24-5-7-25(8-6-24)21(27)17-10-16(12-22-13-17)20(26)23-11-15-3-4-18-19(9-15)29-14-28-18/h3-4,9-10,12-13H,2,5-8,11,14H2,1H3,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylpiperazine-1-carbonyl)pyridine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylpiperazine-1-carbonyl)pyridine-3-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylpiperazine-1-carbonyl)pyridine-3-carboxamide is sourced from PubChem (CID 109104549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).