[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone

C20H23N3O3 — CID 109234661

IUPAC[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cncc(NCc3ccc4c(c3)OCO4)c2)C1
InChIInChI=1S/C20H23N3O3/c1-14-3-2-6-23(12-14)20(24)16-8-17(11-21-10-16)22-9-15-4-5-18-19(7-15)26-13-25-18/h4-5,7-8,10-11,14,22H,2-3,6,9,12-13H2,1H3
InChIKeyAGPWNZRUXKFJQM-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.29
Rot. Bonds4

About [5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone

[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 109234661) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone
PubChem CID109234661
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cncc(NCc3ccc4c(c3)OCO4)c2)C1
InChIInChI=1S/C20H23N3O3/c1-14-3-2-6-23(12-14)20(24)16-8-17(11-21-10-16)22-9-15-4-5-18-19(7-15)26-13-25-18/h4-5,7-8,10-11,14,22H,2-3,6,9,12-13H2,1H3
InChIKeyAGPWNZRUXKFJQM-UHFFFAOYSA-N
XLogP3.29
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230730
[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109234647
[5-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 109236512
5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
CID 109105830
(3-methylpiperidin-1-yl)-[5-(propan-2-ylamino)-3-pyridinyl]methanone
CID 109223439
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249928
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone
CID 109157408
[5-[(3-methylphenyl)methylamino]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109227012
[5-[(5-methyl-1,2-oxazol-3-yl)amino]-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 109240802
N-(1,3-benzodioxol-5-ylmethyl)-5-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109234571
5-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethoxyphenyl)pyridine-3-carboxamide
CID 109234698
azepan-1-yl-[5-(benzylamino)-3-pyridinyl]methanone
CID 109231844

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone (CID 109234661) is [5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)c2cncc(NCc3ccc4c(c3)OCO4)c2)C1.
What is the InChIKey of [5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is AGPWNZRUXKFJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-14-3-2-6-23(12-14)20(24)16-8-17(11-21-10-16)22-9-15-4-5-18-19(7-15)26-13-25-18/h4-5,7-8,10-11,14,22H,2-3,6,9,12-13H2,1H3.
What are the key properties of [5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 353.42 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 109234661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).