ethyl 2-methyl-2-[3-[[4-[4-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-4-oxobutyl]piperidin-1-yl]methyl]phenyl]propanoate;dihydrochloride

C40H54Cl2N2O3 — CID 18620633

IUPACethyl 2-methyl-2-[3-[[4-[4-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-4-oxobutyl]piperidin-1-yl]methyl]phenyl]propanoate;dihydrochloride
SMILESCCOC(=O)C(C)(C)c1cccc(CN2CCC(CCCC(=O)c3ccc4c(c3)CN(Cc3ccccc3C)CCC4)CC2)c1.Cl.Cl
InChIInChI=1S/C40H52N2O3.2ClH/c1-5-45-39(44)40(3,4)37-16-8-13-32(25-37)27-41-23-20-31(21-24-41)12-9-17-38(43)34-19-18-33-15-10-22-42(29-36(33)26-34)28-35-14-7-6-11-30(35)2;;/h6-8,11,13-14,16,18-19,25-26,31H,5,9-10,12,15,17,20-24,27-29H2,1-4H3;2*1H
InChIKeyOUPUZDWSJJKPJZ-UHFFFAOYSA-N
MW681.79 g/mol
LogP8.89
Rot. Bonds12

About ethyl 2-methyl-2-[3-[[4-[4-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-4-oxobutyl]piperidin-1-yl]methyl]phenyl]propanoate;dihydrochloride

ethyl 2-methyl-2-[3-[[4-[4-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-4-oxobutyl]piperidin-1-yl]methyl]phenyl]propanoate;dihydrochloride (PubChem CID 18620633) has the molecular formula C40H54Cl2N2O3 and a molecular weight of 681.79 g/mol. Its IUPAC name is ethyl 2-methyl-2-[3-[[4-[4-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-4-oxobutyl]piperidin-1-yl]methyl]phenyl]propanoate;dihydrochloride.

Molecular Properties

Compound Nameethyl 2-methyl-2-[3-[[4-[4-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-4-oxobutyl]piperidin-1-yl]methyl]phenyl]propanoate;dihydrochloride
PubChem CID18620633
Molecular FormulaC40H54Cl2N2O3
Molecular Weight681.79 g/mol
Exact Mass680.35
IUPAC Nameethyl 2-methyl-2-[3-[[4-[4-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-4-oxobutyl]piperidin-1-yl]methyl]phenyl]propanoate;dihydrochloride
SMILESCCOC(=O)C(C)(C)c1cccc(CN2CCC(CCCC(=O)c3ccc4c(c3)CN(Cc3ccccc3C)CCC4)CC2)c1.Cl.Cl
InChIInChI=1S/C40H52N2O3.2ClH/c1-5-45-39(44)40(3,4)37-16-8-13-32(25-37)27-41-23-20-31(21-24-41)12-9-17-38(43)34-19-18-33-15-10-22-42(29-36(33)26-34)28-35-14-7-6-11-30(35)2;;/h6-8,11,13-14,16,18-19,25-26,31H,5,9-10,12,15,17,20-24,27-29H2,1-4H3;2*1H
InChIKeyOUPUZDWSJJKPJZ-UHFFFAOYSA-N
XLogP8.89
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.79
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-methyl-2-[3-[[4-[4-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-4-oxobutyl]piperidin-1-yl]methyl]phenyl]propanoate;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]butan-1-one
CID 18620598
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
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-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one
CID 18620720
1-[3-[(2-chlorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride
CID 18620776
2-[[4-[4-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-oxobutyl]piperidin-1-yl]methyl]benzamide
CID 18621001
ethyl 2-[2-[[7-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]phenoxy]acetate
CID 18620620
1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]butan-1-one;dihydrochloride
CID 18620586
ethyl 2-[2-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]phenoxy]acetate;dihydrochloride
CID 18620812
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-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one
CID 18621034
1-[3-[(2,4-difluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride
CID 18621108

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[3-[[4-[4-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-4-oxobutyl]piperidin-1-yl]methyl]phenyl]propanoate;dihydrochloride?
The IUPAC name of ethyl 2-methyl-2-[3-[[4-[4-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-4-oxobutyl]piperidin-1-yl]methyl]phenyl]propanoate;dihydrochloride (CID 18620633) is ethyl 2-methyl-2-[3-[[4-[4-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-4-oxobutyl]piperidin-1-yl]methyl]phenyl]propanoate;dihydrochloride.
What is the SMILES notation for ethyl 2-methyl-2-[3-[[4-[4-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-4-oxobutyl]piperidin-1-yl]methyl]phenyl]propanoate;dihydrochloride?
The canonical SMILES for ethyl 2-methyl-2-[3-[[4-[4-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-4-oxobutyl]piperidin-1-yl]methyl]phenyl]propanoate;dihydrochloride is CCOC(=O)C(C)(C)c1cccc(CN2CCC(CCCC(=O)c3ccc4c(c3)CN(Cc3ccccc3C)CCC4)CC2)c1.Cl.Cl.
What is the InChIKey of ethyl 2-methyl-2-[3-[[4-[4-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-4-oxobutyl]piperidin-1-yl]methyl]phenyl]propanoate;dihydrochloride?
The InChIKey is OUPUZDWSJJKPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N2O3.2ClH/c1-5-45-39(44)40(3,4)37-16-8-13-32(25-37)27-41-23-20-31(21-24-41)12-9-17-38(43)34-19-18-33-15-10-22-42(29-36(33)26-34)28-35-14-7-6-11-30(35)2;;/h6-8,11,13-14,16,18-19,25-26,31H,5,9-10,12,15,17,20-24,27-29H2,1-4H3;2*1H.
What are the key properties of ethyl 2-methyl-2-[3-[[4-[4-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-4-oxobutyl]piperidin-1-yl]methyl]phenyl]propanoate;dihydrochloride?
ethyl 2-methyl-2-[3-[[4-[4-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-4-oxobutyl]piperidin-1-yl]methyl]phenyl]propanoate;dihydrochloride has a molecular weight of 681.79 g/mol, XLogP of 8.89, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[3-[[4-[4-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-4-oxobutyl]piperidin-1-yl]methyl]phenyl]propanoate;dihydrochloride is sourced from PubChem (CID 18620633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).