N-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanamide

C27H30N2O3 — CID 90765663

IUPACN-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanamide
SMILESCC(C(=O)NCc1ccccc1)N1CCc2cc(OCc3ccccc3)ccc2C(O)C1
InChIInChI=1S/C27H30N2O3/c1-20(27(31)28-17-21-8-4-2-5-9-21)29-15-14-23-16-24(12-13-25(23)26(30)18-29)32-19-22-10-6-3-7-11-22/h2-13,16,20,26,30H,14-15,17-19H2,1H3,(H,28,31)
InChIKeyWAOAKRPZTIZSOV-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.86
Rot. Bonds7

About N-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanamide

N-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanamide (PubChem CID 90765663) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanamide.

Molecular Properties

Compound NameN-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanamide
PubChem CID90765663
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC NameN-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanamide
SMILESCC(C(=O)NCc1ccccc1)N1CCc2cc(OCc3ccccc3)ccc2C(O)C1
InChIInChI=1S/C27H30N2O3/c1-20(27(31)28-17-21-8-4-2-5-9-21)29-15-14-23-16-24(12-13-25(23)26(30)18-29)32-19-22-10-6-3-7-11-22/h2-13,16,20,26,30H,14-15,17-19H2,1H3,(H,28,31)
InChIKeyWAOAKRPZTIZSOV-UHFFFAOYSA-N
XLogP3.86
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 4786224
2-methyl-7-phenylmethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 91665585
1-[(1S)-2-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethanone
CID 71052926
3-(3-phenoxypropyl)-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 52949731
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(4-phenylmethoxyphenyl)propanamide
CID 111332432
1-hydroxy-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19841196
1-(4-fluorophenyl)-4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one
CID 52942926
(2S)-N-[(4-methoxyphenyl)methyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]propanamide
CID 95308982
tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22888481
4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid
CID 107684568
1-(6-phenylmethoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7-trien-15-yl)ethanone
CID 67423006
1-[1-(benzylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119906793

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanamide?
The IUPAC name of N-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanamide (CID 90765663) is N-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanamide.
What is the SMILES notation for N-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanamide?
The canonical SMILES for N-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanamide is CC(C(=O)NCc1ccccc1)N1CCc2cc(OCc3ccccc3)ccc2C(O)C1.
What is the InChIKey of N-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanamide?
The InChIKey is WAOAKRPZTIZSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-20(27(31)28-17-21-8-4-2-5-9-21)29-15-14-23-16-24(12-13-25(23)26(30)18-29)32-19-22-10-6-3-7-11-22/h2-13,16,20,26,30H,14-15,17-19H2,1H3,(H,28,31).
What are the key properties of N-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanamide?
N-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanamide has a molecular weight of 430.55 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanamide is sourced from PubChem (CID 90765663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).