N-(pyridin-4-ylmethyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine

C18H23N3O — CID 118760481

IUPACN-(pyridin-4-ylmethyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine
SMILESCCN(Cc1ccncc1)Cc1ccc2c(c1)CNCCO2
InChIInChI=1S/C18H23N3O/c1-2-21(13-15-5-7-19-8-6-15)14-16-3-4-18-17(11-16)12-20-9-10-22-18/h3-8,11,20H,2,9-10,12-14H2,1H3
InChIKeyDHXQVEKZFBCZBG-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.59
Rot. Bonds5

About N-(pyridin-4-ylmethyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine

N-(pyridin-4-ylmethyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine (PubChem CID 118760481) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is N-(pyridin-4-ylmethyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-(pyridin-4-ylmethyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine
PubChem CID118760481
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC NameN-(pyridin-4-ylmethyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine
SMILESCCN(Cc1ccncc1)Cc1ccc2c(c1)CNCCO2
InChIInChI=1S/C18H23N3O/c1-2-21(13-15-5-7-19-8-6-15)14-16-3-4-18-17(11-16)12-20-9-10-22-18/h3-8,11,20H,2,9-10,12-14H2,1H3
InChIKeyDHXQVEKZFBCZBG-UHFFFAOYSA-N
XLogP2.59
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(pyridin-4-ylmethyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-2-pyridin-2-yl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine
CID 118759249
7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 86820604
[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone
CID 45209013
2,3,4,5-tetrahydropyrido[3,4-h][1,4]benzoxazepine
CID 155364431
N-[(4-piperidin-4-yloxyphenyl)methyl]-N-(pyridin-4-ylmethyl)ethanamine
CID 118759916
2-methyl-N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)propanamide;hydrochloride
CID 167311661
N-[(2-chloro-4-pyridinyl)methyl]-N-(pyridin-4-ylmethyl)ethanamine
CID 62470558
2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ol;hydrochloride
CID 122164454
4-[[ethyl(pyridin-4-ylmethyl)amino]methyl]piperidin-4-ol
CID 62222040
N-(1,3-benzodioxol-4-ylmethyl)-N-(pyridin-4-ylmethyl)ethanamine
CID 75430689
(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-1-pyridin-4-ylethanamine
CID 99854678
N-(2,3-dihydro-1H-indol-5-ylmethyl)-N-ethylethanamine
CID 22898575

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-4-ylmethyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine?
The IUPAC name of N-(pyridin-4-ylmethyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine (CID 118760481) is N-(pyridin-4-ylmethyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine.
What is the SMILES notation for N-(pyridin-4-ylmethyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine?
The canonical SMILES for N-(pyridin-4-ylmethyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine is CCN(Cc1ccncc1)Cc1ccc2c(c1)CNCCO2.
What is the InChIKey of N-(pyridin-4-ylmethyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine?
The InChIKey is DHXQVEKZFBCZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-2-21(13-15-5-7-19-8-6-15)14-16-3-4-18-17(11-16)12-20-9-10-22-18/h3-8,11,20H,2,9-10,12-14H2,1H3.
What are the key properties of N-(pyridin-4-ylmethyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine?
N-(pyridin-4-ylmethyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine has a molecular weight of 297.40 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-4-ylmethyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)ethanamine is sourced from PubChem (CID 118760481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).