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

C35H44N2O — CID 18620720

IUPAC4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one
SMILESCc1ccccc1CN1CCc2ccc(C(=O)CCCC3CCN(Cc4ccccc4C)CC3)cc2CC1
InChIInChI=1S/C35H44N2O/c1-27-8-3-5-11-33(27)25-36-20-16-29(17-21-36)10-7-13-35(38)32-15-14-30-18-22-37(23-19-31(30)24-32)26-34-12-6-4-9-28(34)2/h3-6,8-9,11-12,14-15,24,29H,7,10,13,16-23,25-26H2,1-2H3
InChIKeyGLLMWTALPFDZNP-UHFFFAOYSA-N
MW508.75 g/mol
LogP7.17
Rot. Bonds9

About 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

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 (PubChem CID 18620720) has the molecular formula C35H44N2O and a molecular weight of 508.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one
PubChem CID18620720
Molecular FormulaC35H44N2O
Molecular Weight508.75 g/mol
Exact Mass508.35
IUPAC Name4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one
SMILESCc1ccccc1CN1CCc2ccc(C(=O)CCCC3CCN(Cc4ccccc4C)CC3)cc2CC1
InChIInChI=1S/C35H44N2O/c1-27-8-3-5-11-33(27)25-36-20-16-29(17-21-36)10-7-13-35(38)32-15-14-30-18-22-37(23-19-31(30)24-32)26-34-12-6-4-9-28(34)2/h3-6,8-9,11-12,14-15,24,29H,7,10,13,16-23,25-26H2,1-2H3
InChIKeyGLLMWTALPFDZNP-UHFFFAOYSA-N
XLogP7.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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-[(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
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
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
2-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile
CID 18621103
2-[[7-[4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzonitrile;dihydrochloride
CID 18621102
4-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzamide
CID 22980148

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1CN1CCc2ccc(C(=O)CCCC3CCN(Cc4ccccc4C)CC3)cc2CC1.
What is the InChIKey of 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?
The InChIKey is GLLMWTALPFDZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O/c1-27-8-3-5-11-33(27)25-36-20-16-29(17-21-36)10-7-13-35(38)32-15-14-30-18-22-37(23-19-31(30)24-32)26-34-12-6-4-9-28(34)2/h3-6,8-9,11-12,14-15,24,29H,7,10,13,16-23,25-26H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 508.75 g/mol, XLogP of 7.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18620720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).