N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]methanamine

C21H27N3O2 — CID 163366697

IUPACN-(1,3-benzodioxol-4-ylmethyl)-1-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]methanamine
SMILESCCC1CCN(c2cc(CNCc3cccc4c3OCO4)ccn2)CC1
InChIInChI=1S/C21H27N3O2/c1-2-16-7-10-24(11-8-16)20-12-17(6-9-23-20)13-22-14-18-4-3-5-19-21(18)26-15-25-19/h3-6,9,12,16,22H,2,7-8,10-11,13-15H2,1H3
InChIKeyKYLMWPGVWDSIOC-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.73
Rot. Bonds6

About N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]methanamine

N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]methanamine (PubChem CID 163366697) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-1-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]methanamine
PubChem CID163366697
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-1-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]methanamine
SMILESCCC1CCN(c2cc(CNCc3cccc4c3OCO4)ccn2)CC1
InChIInChI=1S/C21H27N3O2/c1-2-16-7-10-24(11-8-16)20-12-17(6-9-23-20)13-22-14-18-4-3-5-19-21(18)26-15-25-19/h3-6,9,12,16,22H,2,7-8,10-11,13-15H2,1H3
InChIKeyKYLMWPGVWDSIOC-UHFFFAOYSA-N
XLogP3.73
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(1,4-thiazepan-4-yl)-4-pyridinyl]methanamine
CID 163366991
N-(1,3-benzodioxol-4-ylmethyl)-1-(2-methoxy-4-pyridinyl)methanamine
CID 60776828
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine
CID 63451647
N-[[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]methyl]propan-2-amine
CID 62288369
N-[[2-(4-propylpiperidin-1-yl)-4-pyridinyl]methyl]propan-1-amine
CID 62285719
1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1,3-benzodioxol-4-ylmethyl)-2-methylpropan-1-amine
CID 163366686
N-(1,3-benzodioxol-4-ylmethyl)-1-(furan-3-yl)methanamine
CID 60980403
N-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60855681
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-(1,3-benzodioxol-4-ylmethyl)aniline
CID 176689517
1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2-methylphenyl)methyl]methanamine
CID 163367035
1-[4-(ethylaminomethyl)-2-pyridinyl]-N,N-dimethylpyrrolidin-3-amine
CID 63169357
N-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrol-3-yl)methanamine
CID 66416151

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]methanamine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]methanamine (CID 163366697) is N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]methanamine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]methanamine is CCC1CCN(c2cc(CNCc3cccc4c3OCO4)ccn2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]methanamine?
The InChIKey is KYLMWPGVWDSIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-2-16-7-10-24(11-8-16)20-12-17(6-9-23-20)13-22-14-18-4-3-5-19-21(18)26-15-25-19/h3-6,9,12,16,22H,2,7-8,10-11,13-15H2,1H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]methanamine?
N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]methanamine has a molecular weight of 353.47 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]methanamine is sourced from PubChem (CID 163366697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).