2-[[4-[4-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-oxobutyl]piperidin-1-yl]methyl]benzamide

C35H43N3O2 — CID 18621001

IUPAC2-[[4-[4-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-oxobutyl]piperidin-1-yl]methyl]benzamide
SMILESCc1ccccc1CN1CCc2ccc(C(=O)CCCC3CCN(Cc4ccccc4C(N)=O)CC3)cc2CC1
InChIInChI=1S/C35H43N3O2/c1-26-7-2-3-9-31(26)24-38-21-17-28-13-14-30(23-29(28)18-22-38)34(39)12-6-8-27-15-19-37(20-16-27)25-32-10-4-5-11-33(32)35(36)40/h2-5,7,9-11,13-14,23,27H,6,8,12,15-22,24-25H2,1H3,(H2,36,40)
InChIKeyXUIRFRIAVHFQFS-UHFFFAOYSA-N
MW537.75 g/mol
LogP5.96
Rot. Bonds10

About 2-[[4-[4-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-oxobutyl]piperidin-1-yl]methyl]benzamide

2-[[4-[4-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-oxobutyl]piperidin-1-yl]methyl]benzamide (PubChem CID 18621001) has the molecular formula C35H43N3O2 and a molecular weight of 537.75 g/mol. Its IUPAC name is 2-[[4-[4-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-oxobutyl]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[[4-[4-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-oxobutyl]piperidin-1-yl]methyl]benzamide
PubChem CID18621001
Molecular FormulaC35H43N3O2
Molecular Weight537.75 g/mol
Exact Mass537.34
IUPAC Name2-[[4-[4-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-oxobutyl]piperidin-1-yl]methyl]benzamide
SMILESCc1ccccc1CN1CCc2ccc(C(=O)CCCC3CCN(Cc4ccccc4C(N)=O)CC3)cc2CC1
InChIInChI=1S/C35H43N3O2/c1-26-7-2-3-9-31(26)24-38-21-17-28-13-14-30(23-29(28)18-22-38)34(39)12-6-8-27-15-19-37(20-16-27)25-32-10-4-5-11-33(32)35(36)40/h2-5,7,9-11,13-14,23,27H,6,8,12,15-22,24-25H2,1H3,(H2,36,40)
InChIKeyXUIRFRIAVHFQFS-UHFFFAOYSA-N
XLogP5.96
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
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
4-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzamide
CID 22980148
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-oxobutyl]piperidin-1-yl]methyl]benzamide?
The IUPAC name of 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) is 2-[[4-[4-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-oxobutyl]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for 2-[[4-[4-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-oxobutyl]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 2-[[4-[4-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-oxobutyl]piperidin-1-yl]methyl]benzamide is Cc1ccccc1CN1CCc2ccc(C(=O)CCCC3CCN(Cc4ccccc4C(N)=O)CC3)cc2CC1.
What is the InChIKey of 2-[[4-[4-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-oxobutyl]piperidin-1-yl]methyl]benzamide?
The InChIKey is XUIRFRIAVHFQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O2/c1-26-7-2-3-9-31(26)24-38-21-17-28-13-14-30(23-29(28)18-22-38)34(39)12-6-8-27-15-19-37(20-16-27)25-32-10-4-5-11-33(32)35(36)40/h2-5,7,9-11,13-14,23,27H,6,8,12,15-22,24-25H2,1H3,(H2,36,40).
What are the key properties of 2-[[4-[4-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-oxobutyl]piperidin-1-yl]methyl]benzamide?
2-[[4-[4-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-oxobutyl]piperidin-1-yl]methyl]benzamide has a molecular weight of 537.75 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-oxobutyl]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 18621001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).