3-(3-phenoxypropyl)-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol

C26H29NO3 — CID 52949731

IUPAC3-(3-phenoxypropyl)-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol
SMILESOC1CN(CCCOc2ccccc2)CCc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C26H29NO3/c28-26-19-27(15-7-17-29-23-10-5-2-6-11-23)16-14-22-18-24(12-13-25(22)26)30-20-21-8-3-1-4-9-21/h1-6,8-13,18,26,28H,7,14-17,19-20H2
InChIKeyMUPLYZRZMPPYMK-UHFFFAOYSA-N
MW403.52 g/mol
LogP4.63
Rot. Bonds8

About 3-(3-phenoxypropyl)-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol

3-(3-phenoxypropyl)-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol (PubChem CID 52949731) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is 3-(3-phenoxypropyl)-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol.

Molecular Properties

Compound Name3-(3-phenoxypropyl)-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol
PubChem CID52949731
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name3-(3-phenoxypropyl)-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol
SMILESOC1CN(CCCOc2ccccc2)CCc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C26H29NO3/c28-26-19-27(15-7-17-29-23-10-5-2-6-11-23)16-14-22-18-24(12-13-25(22)26)30-20-21-8-3-1-4-9-21/h1-6,8-13,18,26,28H,7,14-17,19-20H2
InChIKeyMUPLYZRZMPPYMK-UHFFFAOYSA-N
XLogP4.63
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one
CID 52942926
3-[3-[2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]propyl]-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 52943720
2-methyl-7-phenylmethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 91665585
8-(hydroxymethyl)-3-(5-phenylpentyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 140904779
(3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol
CID 79410528
N-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanamide
CID 90765663
1-hydroxy-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19841196
(5R)-8-methoxy-3-[4-(4-methylphenyl)butyl]-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 151514634
(4R)-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 166626926
6-(4-phenylmethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 169410362
ethyl (3R)-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine-3-carboxylate
CID 40800660
5-[(4-hydroxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-ol
CID 107684857

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenoxypropyl)-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The IUPAC name of 3-(3-phenoxypropyl)-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol (CID 52949731) is 3-(3-phenoxypropyl)-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol.
What is the SMILES notation for 3-(3-phenoxypropyl)-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The canonical SMILES for 3-(3-phenoxypropyl)-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol is OC1CN(CCCOc2ccccc2)CCc2cc(OCc3ccccc3)ccc21.
What is the InChIKey of 3-(3-phenoxypropyl)-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The InChIKey is MUPLYZRZMPPYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3/c28-26-19-27(15-7-17-29-23-10-5-2-6-11-23)16-14-22-18-24(12-13-25(22)26)30-20-21-8-3-1-4-9-21/h1-6,8-13,18,26,28H,7,14-17,19-20H2.
What are the key properties of 3-(3-phenoxypropyl)-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
3-(3-phenoxypropyl)-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol has a molecular weight of 403.52 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenoxypropyl)-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol is sourced from PubChem (CID 52949731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).