1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1,3-benzodioxol-4-ylmethyl)-2-methylpropan-1-amine

C23H31N3O2 — CID 163366686

IUPAC1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1,3-benzodioxol-4-ylmethyl)-2-methylpropan-1-amine
SMILESCC(C)C(NCc1cccc2c1OCO2)c1ccnc(N2CCCCCC2)c1
InChIInChI=1S/C23H31N3O2/c1-17(2)22(25-15-19-8-7-9-20-23(19)28-16-27-20)18-10-11-24-21(14-18)26-12-5-3-4-6-13-26/h7-11,14,17,22,25H,3-6,12-13,15-16H2,1-2H3
InChIKeyUUQIGHIAWNBQET-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.68
Rot. Bonds6

About 1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1,3-benzodioxol-4-ylmethyl)-2-methylpropan-1-amine

1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1,3-benzodioxol-4-ylmethyl)-2-methylpropan-1-amine (PubChem CID 163366686) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1,3-benzodioxol-4-ylmethyl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1,3-benzodioxol-4-ylmethyl)-2-methylpropan-1-amine
PubChem CID163366686
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1,3-benzodioxol-4-ylmethyl)-2-methylpropan-1-amine
SMILESCC(C)C(NCc1cccc2c1OCO2)c1ccnc(N2CCCCCC2)c1
InChIInChI=1S/C23H31N3O2/c1-17(2)22(25-15-19-8-7-9-20-23(19)28-16-27-20)18-10-11-24-21(14-18)26-12-5-3-4-6-13-26/h7-11,14,17,22,25H,3-6,12-13,15-16H2,1-2H3
InChIKeyUUQIGHIAWNBQET-UHFFFAOYSA-N
XLogP4.68
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1,3-benzodioxol-4-ylmethyl)-2-methylpropan-1-amine with MolForge

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Related Compounds

N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-(1,3-benzodioxol-4-ylmethyl)aniline
CID 176689517
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-(4-ethylpiperidin-1-yl)-4-pyridinyl]methanamine
CID 163366697
N-(1,3-benzodioxol-4-ylmethyl)-1-(2-piperidin-1-yl-4H-azepin-5-yl)ethanamine
CID 176689437
N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154
(2S,3S)-N-(1,3-benzodioxol-4-ylmethyl)-3-pyrazol-1-ylbutan-2-amine
CID 95276384
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81349856
2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol
CID 79254249
N-(1,3-benzodioxol-4-ylmethyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 60957592
1-(1,3-benzodioxol-4-yl)-N-[(3-piperidin-1-yl-4-pyridinyl)methyl]methanamine
CID 163366717
N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 43583627
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine
CID 81364625

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1,3-benzodioxol-4-ylmethyl)-2-methylpropan-1-amine?
The IUPAC name of 1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1,3-benzodioxol-4-ylmethyl)-2-methylpropan-1-amine (CID 163366686) is 1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1,3-benzodioxol-4-ylmethyl)-2-methylpropan-1-amine.
What is the SMILES notation for 1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1,3-benzodioxol-4-ylmethyl)-2-methylpropan-1-amine?
The canonical SMILES for 1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1,3-benzodioxol-4-ylmethyl)-2-methylpropan-1-amine is CC(C)C(NCc1cccc2c1OCO2)c1ccnc(N2CCCCCC2)c1.
What is the InChIKey of 1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1,3-benzodioxol-4-ylmethyl)-2-methylpropan-1-amine?
The InChIKey is UUQIGHIAWNBQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-17(2)22(25-15-19-8-7-9-20-23(19)28-16-27-20)18-10-11-24-21(14-18)26-12-5-3-4-6-13-26/h7-11,14,17,22,25H,3-6,12-13,15-16H2,1-2H3.
What are the key properties of 1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1,3-benzodioxol-4-ylmethyl)-2-methylpropan-1-amine?
1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1,3-benzodioxol-4-ylmethyl)-2-methylpropan-1-amine has a molecular weight of 381.52 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1,3-benzodioxol-4-ylmethyl)-2-methylpropan-1-amine is sourced from PubChem (CID 163366686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).