2-[1-[2-(5-phenyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]piperidin-4-yl]ethyl propanoate

C28H38N2O2 — CID 10274589

IUPAC2-[1-[2-(5-phenyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]piperidin-4-yl]ethyl propanoate
SMILESCCC(=O)OCCC1CCN(CCN2CCCC(c3ccccc3)c3ccccc32)CC1
InChIInChI=1S/C28H38N2O2/c1-2-28(31)32-22-16-23-14-18-29(19-15-23)20-21-30-17-8-12-25(24-9-4-3-5-10-24)26-11-6-7-13-27(26)30/h3-7,9-11,13,23,25H,2,8,12,14-22H2,1H3
InChIKeyDCDHVSOUHHKASQ-UHFFFAOYSA-N
MW434.62 g/mol
LogP5.47
Rot. Bonds8

About 2-[1-[2-(5-phenyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]piperidin-4-yl]ethyl propanoate

2-[1-[2-(5-phenyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]piperidin-4-yl]ethyl propanoate (PubChem CID 10274589) has the molecular formula C28H38N2O2 and a molecular weight of 434.62 g/mol. Its IUPAC name is 2-[1-[2-(5-phenyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]piperidin-4-yl]ethyl propanoate.

Molecular Properties

Compound Name2-[1-[2-(5-phenyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]piperidin-4-yl]ethyl propanoate
PubChem CID10274589
Molecular FormulaC28H38N2O2
Molecular Weight434.62 g/mol
Exact Mass434.29
IUPAC Name2-[1-[2-(5-phenyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]piperidin-4-yl]ethyl propanoate
SMILESCCC(=O)OCCC1CCN(CCN2CCCC(c3ccccc3)c3ccccc32)CC1
InChIInChI=1S/C28H38N2O2/c1-2-28(31)32-22-16-23-14-18-29(19-15-23)20-21-30-17-8-12-25(24-9-4-3-5-10-24)26-11-6-7-13-27(26)30/h3-7,9-11,13,23,25H,2,8,12,14-22H2,1H3
InChIKeyDCDHVSOUHHKASQ-UHFFFAOYSA-N
XLogP5.47
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[1-[2-(5-phenyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]piperidin-4-yl]ethyl propanoate with MolForge

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Related Compounds

2-[1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]piperidin-4-yl]ethanol
CID 139936457
1-(3-ethoxy-3-phenylpropyl)-4-phenyl-3,4-dihydro-2H-quinoline
CID 3782971
(4S)-1-methyl-4-phenyl-3,4-dihydro-2H-quinoline
CID 38988807
1-(4-methoxybutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114336160
3-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)propanamide
CID 114336013
1-octyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol
CID 114338347
1-nonyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114336060
2-methyl-4-[5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]butan-2-ol
CID 114336322
N-methyl-1-propyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114336172
1-(2-propoxyethyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 106454791
2-[1-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-4-yl]oxyethyl propanoate
CID 54039307
1-(4-fluorophenyl)-3-[2-[4-(2-phenoxyethyl)piperidin-1-yl]ethyl]imidazolidin-2-one
CID 22390759

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-phenyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]piperidin-4-yl]ethyl propanoate?
The IUPAC name of 2-[1-[2-(5-phenyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]piperidin-4-yl]ethyl propanoate (CID 10274589) is 2-[1-[2-(5-phenyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]piperidin-4-yl]ethyl propanoate.
What is the SMILES notation for 2-[1-[2-(5-phenyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]piperidin-4-yl]ethyl propanoate?
The canonical SMILES for 2-[1-[2-(5-phenyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]piperidin-4-yl]ethyl propanoate is CCC(=O)OCCC1CCN(CCN2CCCC(c3ccccc3)c3ccccc32)CC1.
What is the InChIKey of 2-[1-[2-(5-phenyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]piperidin-4-yl]ethyl propanoate?
The InChIKey is DCDHVSOUHHKASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2/c1-2-28(31)32-22-16-23-14-18-29(19-15-23)20-21-30-17-8-12-25(24-9-4-3-5-10-24)26-11-6-7-13-27(26)30/h3-7,9-11,13,23,25H,2,8,12,14-22H2,1H3.
What are the key properties of 2-[1-[2-(5-phenyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]piperidin-4-yl]ethyl propanoate?
2-[1-[2-(5-phenyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]piperidin-4-yl]ethyl propanoate has a molecular weight of 434.62 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(5-phenyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]piperidin-4-yl]ethyl propanoate is sourced from PubChem (CID 10274589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).