N-(1,3-benzodioxol-4-ylmethyl)-1-(2-piperidin-1-yl-4H-azepin-5-yl)ethanamine

C21H27N3O2 — CID 176689437

IUPACN-(1,3-benzodioxol-4-ylmethyl)-1-(2-piperidin-1-yl-4H-azepin-5-yl)ethanamine
SMILESCC(NCc1cccc2c1OCO2)C1=CC=NC(N2CCCCC2)=CC1
InChIInChI=1S/C21H27N3O2/c1-16(23-14-18-6-5-7-19-21(18)26-15-25-19)17-8-9-20(22-11-10-17)24-12-3-2-4-13-24/h5-7,9-11,16,23H,2-4,8,12-15H2,1H3
InChIKeyFTYBMQAOAOSSBG-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.62
Rot. Bonds5

About N-(1,3-benzodioxol-4-ylmethyl)-1-(2-piperidin-1-yl-4H-azepin-5-yl)ethanamine

N-(1,3-benzodioxol-4-ylmethyl)-1-(2-piperidin-1-yl-4H-azepin-5-yl)ethanamine (PubChem CID 176689437) 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-piperidin-1-yl-4H-azepin-5-yl)ethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-1-(2-piperidin-1-yl-4H-azepin-5-yl)ethanamine
PubChem CID176689437
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-1-(2-piperidin-1-yl-4H-azepin-5-yl)ethanamine
SMILESCC(NCc1cccc2c1OCO2)C1=CC=NC(N2CCCCC2)=CC1
InChIInChI=1S/C21H27N3O2/c1-16(23-14-18-6-5-7-19-21(18)26-15-25-19)17-8-9-20(22-11-10-17)24-12-3-2-4-13-24/h5-7,9-11,16,23H,2-4,8,12-15H2,1H3
InChIKeyFTYBMQAOAOSSBG-UHFFFAOYSA-N
XLogP3.62
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154
N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 43583627
1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1,3-benzodioxol-4-ylmethyl)-2-methylpropan-1-amine
CID 163366686
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81349856
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43702942
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine
CID 81364625
(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
N-(1,3-benzodioxol-4-ylmethyl)-1-cyclopentylethanamine
CID 62634107
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 81364742
1-(azepan-1-yl)-2-(1,3-benzodioxol-4-ylmethylamino)ethanone
CID 61211152
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 43612771
2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-methylphenol
CID 61212273

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-(2-piperidin-1-yl-4H-azepin-5-yl)ethanamine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-(2-piperidin-1-yl-4H-azepin-5-yl)ethanamine (CID 176689437) is N-(1,3-benzodioxol-4-ylmethyl)-1-(2-piperidin-1-yl-4H-azepin-5-yl)ethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-1-(2-piperidin-1-yl-4H-azepin-5-yl)ethanamine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-1-(2-piperidin-1-yl-4H-azepin-5-yl)ethanamine is CC(NCc1cccc2c1OCO2)C1=CC=NC(N2CCCCC2)=CC1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-1-(2-piperidin-1-yl-4H-azepin-5-yl)ethanamine?
The InChIKey is FTYBMQAOAOSSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16(23-14-18-6-5-7-19-21(18)26-15-25-19)17-8-9-20(22-11-10-17)24-12-3-2-4-13-24/h5-7,9-11,16,23H,2-4,8,12-15H2,1H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-1-(2-piperidin-1-yl-4H-azepin-5-yl)ethanamine?
N-(1,3-benzodioxol-4-ylmethyl)-1-(2-piperidin-1-yl-4H-azepin-5-yl)ethanamine has a molecular weight of 353.47 g/mol, XLogP of 3.62, 5 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-piperidin-1-yl-4H-azepin-5-yl)ethanamine is sourced from PubChem (CID 176689437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).