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

C33H44Cl2N2O — CID 70205994

IUPAC2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride
SMILESCc1cccc(CN2CCC(CCOc3ccc4c(c3)CN(Cc3ccccc3C)CCC4)CC2)c1.Cl.Cl
InChIInChI=1S/C33H42N2O.2ClH/c1-26-7-5-9-29(21-26)23-34-18-14-28(15-19-34)16-20-36-33-13-12-30-11-6-17-35(25-32(30)22-33)24-31-10-4-3-8-27(31)2;;/h3-5,7-10,12-13,21-22,28H,6,11,14-20,23-25H2,1-2H3;2*1H
InChIKeyOOURYLLUNQFCLP-UHFFFAOYSA-N
MW555.63 g/mol
LogP7.78
Rot. Bonds8

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

2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride (PubChem CID 70205994) has the molecular formula C33H44Cl2N2O and a molecular weight of 555.63 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride
PubChem CID70205994
Molecular FormulaC33H44Cl2N2O
Molecular Weight555.63 g/mol
Exact Mass554.28
IUPAC Name2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride
SMILESCc1cccc(CN2CCC(CCOc3ccc4c(c3)CN(Cc3ccccc3C)CCC4)CC2)c1.Cl.Cl
InChIInChI=1S/C33H42N2O.2ClH/c1-26-7-5-9-29(21-26)23-34-18-14-28(15-19-34)16-20-36-33-13-12-30-11-6-17-35(25-32(30)22-33)24-31-10-4-3-8-27(31)2;;/h3-5,7-10,12-13,21-22,28H,6,11,14-20,23-25H2,1-2H3;2*1H
InChIKeyOOURYLLUNQFCLP-UHFFFAOYSA-N
XLogP7.78
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride?
The IUPAC name of 2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride (CID 70205994) is 2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride.
What is the SMILES notation for 2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride?
The canonical SMILES for 2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride is Cc1cccc(CN2CCC(CCOc3ccc4c(c3)CN(Cc3ccccc3C)CCC4)CC2)c1.Cl.Cl.
What is the InChIKey of 2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride?
The InChIKey is OOURYLLUNQFCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O.2ClH/c1-26-7-5-9-29(21-26)23-34-18-14-28(15-19-34)16-20-36-33-13-12-30-11-6-17-35(25-32(30)22-33)24-31-10-4-3-8-27(31)2;;/h3-5,7-10,12-13,21-22,28H,6,11,14-20,23-25H2,1-2H3;2*1H.
What are the key properties of 2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride?
2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride has a molecular weight of 555.63 g/mol, XLogP of 7.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl]-8-[2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]ethoxy]-1,3,4,5-tetrahydro-2-benzazepine;dihydrochloride is sourced from PubChem (CID 70205994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).