[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone

C21H26N4O3 — CID 109201545

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone
SMILESCC(C)Nc1ccnc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C21H26N4O3/c1-15(2)23-17-5-6-22-18(12-17)21(26)25-9-7-24(8-10-25)13-16-3-4-19-20(11-16)28-14-27-19/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,22,23)
InChIKeyPZZYDBNTSCECBO-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.59
Rot. Bonds5

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone (PubChem CID 109201545) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone
PubChem CID109201545
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone
SMILESCC(C)Nc1ccnc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C21H26N4O3/c1-15(2)23-17-5-6-22-18(12-17)21(26)25-9-7-24(8-10-25)13-16-3-4-19-20(11-16)28-14-27-19/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,22,23)
InChIKeyPZZYDBNTSCECBO-UHFFFAOYSA-N
XLogP2.59
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(2-methylpropylamino)pyrazin-2-yl]methanone
CID 109272979
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-propan-2-ylpyridazin-3-yl)methanone
CID 113200377
[4-(1,3-benzodioxol-5-ylmethylamino)-2-pyridinyl]-morpholin-4-ylmethanone
CID 109206408
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 2738509
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(tert-butylamino)pyrazin-2-yl]methanone
CID 109286369
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]methanone
CID 90506048
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(butylamino)pyrimidin-4-yl]methanone
CID 109339866
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone
CID 109360826
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone
CID 19293178
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-thiazol-5-yl)methanone
CID 110692139
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
CID 110854114
2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone (CID 109201545) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone is CC(C)Nc1ccnc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone?
The InChIKey is PZZYDBNTSCECBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-15(2)23-17-5-6-22-18(12-17)21(26)25-9-7-24(8-10-25)13-16-3-4-19-20(11-16)28-14-27-19/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,22,23).
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone has a molecular weight of 382.46 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone is sourced from PubChem (CID 109201545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).