2-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(oxan-4-yl)ethanone

C19H28N2O4 — CID 120790062

IUPAC2-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(oxan-4-yl)ethanone
SMILESCOc1cc2c(cc1OC)CCN(C(=O)C(N)C1CCOCC1)CC2
InChIInChI=1S/C19H28N2O4/c1-23-16-11-14-3-7-21(8-4-15(14)12-17(16)24-2)19(22)18(20)13-5-9-25-10-6-13/h11-13,18H,3-10,20H2,1-2H3
InChIKeyRTVHZMXAXODAJC-UHFFFAOYSA-N
MW348.44 g/mol
LogP1.38
Rot. Bonds4

About 2-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(oxan-4-yl)ethanone

2-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(oxan-4-yl)ethanone (PubChem CID 120790062) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(oxan-4-yl)ethanone
PubChem CID120790062
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name2-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(oxan-4-yl)ethanone
SMILESCOc1cc2c(cc1OC)CCN(C(=O)C(N)C1CCOCC1)CC2
InChIInChI=1S/C19H28N2O4/c1-23-16-11-14-3-7-21(8-4-15(14)12-17(16)24-2)19(22)18(20)13-5-9-25-10-6-13/h11-13,18H,3-10,20H2,1-2H3
InChIKeyRTVHZMXAXODAJC-UHFFFAOYSA-N
XLogP1.38
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(oxan-4-yl)ethanone with MolForge

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Related Compounds

2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120796728
2-amino-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120788661
2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)-2-(oxan-4-yl)ethanone
CID 120790812
2-amino-1-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120791673
2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120801420
2-amino-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120786223
2-amino-1-[4-(3-methoxyphenyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120791142
2-amino-1-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120801423
2-amino-1-[(3S)-3-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120793854
2-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120790303
2-amino-1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-4-yl)ethanone
CID 120793838
2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 43649394

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(oxan-4-yl)ethanone?
The IUPAC name of 2-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(oxan-4-yl)ethanone (CID 120790062) is 2-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 2-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(oxan-4-yl)ethanone?
The canonical SMILES for 2-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(oxan-4-yl)ethanone is COc1cc2c(cc1OC)CCN(C(=O)C(N)C1CCOCC1)CC2.
What is the InChIKey of 2-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(oxan-4-yl)ethanone?
The InChIKey is RTVHZMXAXODAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-23-16-11-14-3-7-21(8-4-15(14)12-17(16)24-2)19(22)18(20)13-5-9-25-10-6-13/h11-13,18H,3-10,20H2,1-2H3.
What are the key properties of 2-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(oxan-4-yl)ethanone?
2-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(oxan-4-yl)ethanone has a molecular weight of 348.44 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 120790062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).