1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine

C22H29N3O — CID 129007714

IUPAC1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine
SMILESCN(Cc1ccccn1)C1CCCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C22H29N3O/c1-24(17-20-5-2-3-11-23-20)21-6-4-12-25(13-9-21)16-18-7-8-22-19(15-18)10-14-26-22/h2-3,5,7-8,11,15,21H,4,6,9-10,12-14,16-17H2,1H3
InChIKeyLWEWLOWWYJOXRO-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.50
Rot. Bonds5

About 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine

1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine (PubChem CID 129007714) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine
PubChem CID129007714
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine
SMILESCN(Cc1ccccn1)C1CCCN(Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C22H29N3O/c1-24(17-20-5-2-3-11-23-20)21-6-4-12-25(13-9-21)16-18-7-8-22-19(15-18)10-14-26-22/h2-3,5,7-8,11,15,21H,4,6,9-10,12-14,16-17H2,1H3
InChIKeyLWEWLOWWYJOXRO-UHFFFAOYSA-N
XLogP3.50
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethanone
CID 131945300
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
CID 75428219
4-cyclobutyl-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126463539
(4R)-1-[(2-methoxyphenyl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 129476025
5-[[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]methyl]thiophene-3-carbonitrile
CID 129002543
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,2,6,6-tetramethyl-N-(pyridin-2-ylmethyl)piperidin-4-amine
CID 16677324
4-[[[(3R)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one
CID 137198665
1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethanamine
CID 63596533
1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethanol
CID 111113743
7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26331674
N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 87020213
3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 56715718

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine (CID 129007714) is 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine is CN(Cc1ccccn1)C1CCCN(Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine?
The InChIKey is LWEWLOWWYJOXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-24(17-20-5-2-3-11-23-20)21-6-4-12-25(13-9-21)16-18-7-8-22-19(15-18)10-14-26-22/h2-3,5,7-8,11,15,21H,4,6,9-10,12-14,16-17H2,1H3.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine?
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine has a molecular weight of 351.49 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine is sourced from PubChem (CID 129007714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).