2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-diethylpyridine-4-carboxamide

C22H28N4O3 — CID 109174358

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-diethylpyridine-4-carboxamide
SMILESCCN(CC)C(=O)c1ccnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C22H28N4O3/c1-3-25(4-2)22(27)18-7-8-23-21(14-18)26-11-9-24(10-12-26)15-17-5-6-19-20(13-17)29-16-28-19/h5-8,13-14H,3-4,9-12,15-16H2,1-2H3
InChIKeyBIFNZCKBZXUARK-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.61
Rot. Bonds6

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-diethylpyridine-4-carboxamide

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-diethylpyridine-4-carboxamide (PubChem CID 109174358) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-diethylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-diethylpyridine-4-carboxamide
PubChem CID109174358
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-diethylpyridine-4-carboxamide
SMILESCCN(CC)C(=O)c1ccnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C22H28N4O3/c1-3-25(4-2)22(27)18-7-8-23-21(14-18)26-11-9-24(10-12-26)15-17-5-6-19-20(13-17)29-16-28-19/h5-8,13-14H,3-4,9-12,15-16H2,1-2H3
InChIKeyBIFNZCKBZXUARK-UHFFFAOYSA-N
XLogP2.61
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-4-carboxamide
CID 117094552
N,N-diethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-4-carboxamide
CID 109174480
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane
CID 112863027
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine
CID 112881940
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-dimethylpyrimidin-4-amine
CID 122282156
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109340439
6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
CID 56712088
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]imidazo[1,2-b]pyridazine
CID 134310576
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-4-amine
CID 112854502
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 17408295

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-diethylpyridine-4-carboxamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-diethylpyridine-4-carboxamide (CID 109174358) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-diethylpyridine-4-carboxamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-diethylpyridine-4-carboxamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-diethylpyridine-4-carboxamide is CCN(CC)C(=O)c1ccnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-diethylpyridine-4-carboxamide?
The InChIKey is BIFNZCKBZXUARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-3-25(4-2)22(27)18-7-8-23-21(14-18)26-11-9-24(10-12-26)15-17-5-6-19-20(13-17)29-16-28-19/h5-8,13-14H,3-4,9-12,15-16H2,1-2H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-diethylpyridine-4-carboxamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-diethylpyridine-4-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-diethylpyridine-4-carboxamide is sourced from PubChem (CID 109174358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).