8-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride

C32H41Cl3N2O — CID 70206576

IUPAC8-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride
SMILESCc1cccc(CN2CCCc3ccc(OCCC4CCN(Cc5ccc(Cl)cc5)CC4)cc3C2)c1.Cl.Cl
InChIInChI=1S/C32H39ClN2O.2ClH/c1-25-4-2-5-28(20-25)23-35-16-3-6-29-9-12-32(21-30(29)24-35)36-19-15-26-13-17-34(18-14-26)22-27-7-10-31(33)11-8-27;;/h2,4-5,7-12,20-21,26H,3,6,13-19,22-24H2,1H3;2*1H
InChIKeyZPAVZQLUPNUXGQ-UHFFFAOYSA-N
MW576.05 g/mol
LogP8.12
Rot. Bonds8

About 8-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride

8-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride (PubChem CID 70206576) has the molecular formula C32H41Cl3N2O and a molecular weight of 576.05 g/mol. Its IUPAC name is 8-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride.

Molecular Properties

Compound Name8-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride
PubChem CID70206576
Molecular FormulaC32H41Cl3N2O
Molecular Weight576.05 g/mol
Exact Mass574.23
IUPAC Name8-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride
SMILESCc1cccc(CN2CCCc3ccc(OCCC4CCN(Cc5ccc(Cl)cc5)CC4)cc3C2)c1.Cl.Cl
InChIInChI=1S/C32H39ClN2O.2ClH/c1-25-4-2-5-28(20-25)23-35-16-3-6-29-9-12-32(21-30(29)24-35)36-19-15-26-13-17-34(18-14-26)22-27-7-10-31(33)11-8-27;;/h2,4-5,7-12,20-21,26H,3,6,13-19,22-24H2,1H3;2*1H
InChIKeyZPAVZQLUPNUXGQ-UHFFFAOYSA-N
XLogP8.12
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.05
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride
CID 70205994
2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine
CID 70205995
3-[[4-[3-[[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]oxy]propyl]piperidin-1-yl]methyl]benzonitrile
CID 70207268
1-[(3-chlorophenyl)methyl]-4-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethyl]piperidine
CID 142782102
2-benzyl-8-[2-(1-benzylpiperidin-4-yl)ethylsulfinyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride
CID 70203761
1-[2-[(3-chlorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 22980064
1-methyl-4-[2-(3-methylphenoxy)ethyl]piperidine
CID 58946190
8-(2-piperidin-4-ylethoxy)-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydro-2-benzazepine
CID 139892091
1-[2-(4-chloro-3-methoxyphenyl)ethyl]-4-(2-phenoxyethyl)piperidine;1-[2-(3-chlorophenyl)ethyl]-4-(2-phenoxyethyl)piperidine;1-[2-(3-methylphenyl)ethyl]-4-(2-phenoxyethyl)piperidine
CID 87632669
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119927879
1-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine
CID 39308220
N-(2,3-dihydro-1H-inden-2-ylmethyl)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]methanamine
CID 67821615

Frequently Asked Questions

What is the IUPAC name of 8-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride?
The IUPAC name of 8-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride (CID 70206576) is 8-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride.
What is the SMILES notation for 8-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride?
The canonical SMILES for 8-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride is Cc1cccc(CN2CCCc3ccc(OCCC4CCN(Cc5ccc(Cl)cc5)CC4)cc3C2)c1.Cl.Cl.
What is the InChIKey of 8-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride?
The InChIKey is ZPAVZQLUPNUXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN2O.2ClH/c1-25-4-2-5-28(20-25)23-35-16-3-6-29-9-12-32(21-30(29)24-35)36-19-15-26-13-17-34(18-14-26)22-27-7-10-31(33)11-8-27;;/h2,4-5,7-12,20-21,26H,3,6,13-19,22-24H2,1H3;2*1H.
What are the key properties of 8-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride?
8-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride has a molecular weight of 576.05 g/mol, XLogP of 8.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride is sourced from PubChem (CID 70206576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).