3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one

C26H35N3O3 — CID 19803529

IUPAC3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC1CCCN(CCNc3ccccc3)C1)CC2
InChIInChI=1S/C26H35N3O3/c1-31-24-15-21-10-13-29(26(30)17-22(21)16-25(24)32-2)19-20-7-6-12-28(18-20)14-11-27-23-8-4-3-5-9-23/h3-5,8-9,15-16,20,27H,6-7,10-14,17-19H2,1-2H3
InChIKeyIAOUSJGBIUOBPK-UHFFFAOYSA-N
MW437.58 g/mol
LogP3.46
Rot. Bonds8

About 3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one

3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one (PubChem CID 19803529) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one.

Molecular Properties

Compound Name3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
PubChem CID19803529
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC1CCCN(CCNc3ccccc3)C1)CC2
InChIInChI=1S/C26H35N3O3/c1-31-24-15-21-10-13-29(26(30)17-22(21)16-25(24)32-2)19-20-7-6-12-28(18-20)14-11-27-23-8-4-3-5-9-23/h3-5,8-9,15-16,20,27H,6-7,10-14,17-19H2,1-2H3
InChIKeyIAOUSJGBIUOBPK-UHFFFAOYSA-N
XLogP3.46
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one with MolForge

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Related Compounds

3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 161233942
7,8-dimethoxy-3-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 19803616
7,8-dimethoxy-3-[[1-(2-thiophen-3-ylethyl)piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 67918566
3-[[1-[3-(4-bromophenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 19803929
7,8-dimethoxy-3-[[1-[2-(4-nitrophenyl)ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 67918240
7,8-dimethoxy-3-[[1-[3-(3-methylphenoxy)propyl]azepan-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 67918223
3-[[1-[3-(1H-indol-3-yl)propyl]azepan-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrate
CID 67918128
N-[2-(3-ethylpiperidin-1-yl)ethyl]aniline
CID 60860775
N-(2-methoxyphenyl)-3-[3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]propanamide
CID 91832840
6,7-dimethoxy-2-[[1-(4-naphthalen-1-yloxybutyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 139722056
2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19804151
7-[[1-[3-(1,3-benzodioxol-5-yloxy)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one
CID 54079753

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one?
The IUPAC name of 3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one (CID 19803529) is 3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one.
What is the SMILES notation for 3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one?
The canonical SMILES for 3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one is COc1cc2c(cc1OC)CC(=O)N(CC1CCCN(CCNc3ccccc3)C1)CC2.
What is the InChIKey of 3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one?
The InChIKey is IAOUSJGBIUOBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-31-24-15-21-10-13-29(26(30)17-22(21)16-25(24)32-2)19-20-7-6-12-28(18-20)14-11-27-23-8-4-3-5-9-23/h3-5,8-9,15-16,20,27H,6-7,10-14,17-19H2,1-2H3.
What are the key properties of 3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one?
3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one has a molecular weight of 437.58 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-anilinoethyl)piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one is sourced from PubChem (CID 19803529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).