1-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-1-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propan-1-one

C32H37ClN2O — CID 56991841

IUPAC1-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-1-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propan-1-one
SMILESO=C(CCC1CCN(Cc2ccc(Cl)cc2)CC1)C1c2ccccc2CCCN1Cc1ccccc1
InChIInChI=1S/C32H37ClN2O/c33-29-15-12-27(13-16-29)23-34-21-18-25(19-22-34)14-17-31(36)32-30-11-5-4-9-28(30)10-6-20-35(32)24-26-7-2-1-3-8-26/h1-5,7-9,11-13,15-16,25,32H,6,10,14,17-24H2
InChIKeyFDVAIOCZBWIHJZ-UHFFFAOYSA-N
MW501.11 g/mol
LogP7.09
Rot. Bonds8

About 1-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-1-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propan-1-one

1-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-1-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propan-1-one (PubChem CID 56991841) has the molecular formula C32H37ClN2O and a molecular weight of 501.11 g/mol. Its IUPAC name is 1-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-1-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-1-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propan-1-one
PubChem CID56991841
Molecular FormulaC32H37ClN2O
Molecular Weight501.11 g/mol
Exact Mass500.26
IUPAC Name1-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-1-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propan-1-one
SMILESO=C(CCC1CCN(Cc2ccc(Cl)cc2)CC1)C1c2ccccc2CCCN1Cc1ccccc1
InChIInChI=1S/C32H37ClN2O/c33-29-15-12-27(13-16-29)23-34-21-18-25(19-22-34)14-17-31(36)32-30-11-5-4-9-28(30)10-6-20-35(32)24-26-7-2-1-3-8-26/h1-5,7-9,11-13,15-16,25,32H,6,10,14,17-24H2
InChIKeyFDVAIOCZBWIHJZ-UHFFFAOYSA-N
XLogP7.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.11
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-1-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propan-1-one with MolForge

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Related Compounds

3-(1-benzylazepan-4-yl)propanoic acid
CID 82624039
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3-(1-benzylpiperidin-4-yl)-1-(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)propan-1-one
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1-(1-acetyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one
CID 19108439
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CID 65477435
3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide
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1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
CID 23768554
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CID 17221509
3-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]propanoic acid
CID 62216848
2-(4-benzylpiperazin-1-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2409448
2-(4-benzylpiperazin-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4268448
3-[3-(1-benzylpiperidin-4-yl)propanoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15)-trien-2-one
CID 67796467

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-1-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propan-1-one?
The IUPAC name of 1-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-1-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propan-1-one (CID 56991841) is 1-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-1-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propan-1-one.
What is the SMILES notation for 1-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-1-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propan-1-one?
The canonical SMILES for 1-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-1-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propan-1-one is O=C(CCC1CCN(Cc2ccc(Cl)cc2)CC1)C1c2ccccc2CCCN1Cc1ccccc1.
What is the InChIKey of 1-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-1-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propan-1-one?
The InChIKey is FDVAIOCZBWIHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN2O/c33-29-15-12-27(13-16-29)23-34-21-18-25(19-22-34)14-17-31(36)32-30-11-5-4-9-28(30)10-6-20-35(32)24-26-7-2-1-3-8-26/h1-5,7-9,11-13,15-16,25,32H,6,10,14,17-24H2.
What are the key properties of 1-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-1-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propan-1-one?
1-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-1-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propan-1-one has a molecular weight of 501.11 g/mol, XLogP of 7.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-1-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propan-1-one is sourced from PubChem (CID 56991841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).