1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-(1-methylpiperidin-4-yl)propan-1-one;dihydrochloride

C26H36Cl2N2O — CID 18620857

IUPAC1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-(1-methylpiperidin-4-yl)propan-1-one;dihydrochloride
SMILESCN1CCC(CCC(=O)c2ccc3c(c2)CCN(Cc2ccccc2)CC3)CC1.Cl.Cl
InChIInChI=1S/C26H34N2O.2ClH/c1-27-15-11-21(12-16-27)7-10-26(29)25-9-8-23-13-17-28(18-14-24(23)19-25)20-22-5-3-2-4-6-22;;/h2-6,8-9,19,21H,7,10-18,20H2,1H3;2*1H
InChIKeyGUCHUTZSQZQEGF-UHFFFAOYSA-N
MW463.49 g/mol
LogP5.44
Rot. Bonds6

About 1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-(1-methylpiperidin-4-yl)propan-1-one;dihydrochloride

1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-(1-methylpiperidin-4-yl)propan-1-one;dihydrochloride (PubChem CID 18620857) has the molecular formula C26H36Cl2N2O and a molecular weight of 463.49 g/mol. Its IUPAC name is 1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-(1-methylpiperidin-4-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-(1-methylpiperidin-4-yl)propan-1-one;dihydrochloride
PubChem CID18620857
Molecular FormulaC26H36Cl2N2O
Molecular Weight463.49 g/mol
Exact Mass462.22
IUPAC Name1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-(1-methylpiperidin-4-yl)propan-1-one;dihydrochloride
SMILESCN1CCC(CCC(=O)c2ccc3c(c2)CCN(Cc2ccccc2)CC3)CC1.Cl.Cl
InChIInChI=1S/C26H34N2O.2ClH/c1-27-15-11-21(12-16-27)7-10-26(29)25-9-8-23-13-17-28(18-14-24(23)19-25)20-22-5-3-2-4-6-22;;/h2-6,8-9,19,21H,7,10-18,20H2,1H3;2*1H
InChIKeyGUCHUTZSQZQEGF-UHFFFAOYSA-N
XLogP5.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzylpiperidin-4-yl)-1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethanone;dihydrochloride
CID 70026664
1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 18620639
methyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride
CID 18621055
4-(1-benzylpiperidin-4-yl)-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one;dihydrochloride
CID 18620996
4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]-2-methylbenzoic acid;dihydrochloride
CID 139815073
1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-piperidin-1-ylpropan-1-one;dihydrochloride
CID 19375517
1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 70207320
1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]propan-1-one
CID 18621089
1-[3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-(4-phenylbenzoyl)piperidin-4-yl]propan-1-one
CID 18620848
3-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 19108487
actinium;3-piperidin-1-id-4-yl-1-[3-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride
CID 158669538
3-(1-acetylpiperidin-4-yl)-1-[3-(pyridin-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride
CID 18620768

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-(1-methylpiperidin-4-yl)propan-1-one;dihydrochloride?
The IUPAC name of 1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-(1-methylpiperidin-4-yl)propan-1-one;dihydrochloride (CID 18620857) is 1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-(1-methylpiperidin-4-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-(1-methylpiperidin-4-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-(1-methylpiperidin-4-yl)propan-1-one;dihydrochloride is CN1CCC(CCC(=O)c2ccc3c(c2)CCN(Cc2ccccc2)CC3)CC1.Cl.Cl.
What is the InChIKey of 1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-(1-methylpiperidin-4-yl)propan-1-one;dihydrochloride?
The InChIKey is GUCHUTZSQZQEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O.2ClH/c1-27-15-11-21(12-16-27)7-10-26(29)25-9-8-23-13-17-28(18-14-24(23)19-25)20-22-5-3-2-4-6-22;;/h2-6,8-9,19,21H,7,10-18,20H2,1H3;2*1H.
What are the key properties of 1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-(1-methylpiperidin-4-yl)propan-1-one;dihydrochloride?
1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-(1-methylpiperidin-4-yl)propan-1-one;dihydrochloride has a molecular weight of 463.49 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-(1-methylpiperidin-4-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 18620857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).