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

C27H30N2O3 — CID 52944998

IUPACN-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CN1CCc2cc(OCc3ccccc3)ccc2C(O)C1
InChIInChI=1S/C27H30N2O3/c1-28(17-21-8-4-2-5-9-21)27(31)19-29-15-14-23-16-24(12-13-25(23)26(30)18-29)32-20-22-10-6-3-7-11-22/h2-13,16,26,30H,14-15,17-20H2,1H3
InChIKeyQFASDCSWFAYCSH-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.82
Rot. Bonds7

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

N-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-methylacetamide (PubChem CID 52944998) 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)-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-methylacetamide
PubChem CID52944998
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)-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CN1CCc2cc(OCc3ccccc3)ccc2C(O)C1
InChIInChI=1S/C27H30N2O3/c1-28(17-21-8-4-2-5-9-21)27(31)19-29-15-14-23-16-24(12-13-25(23)26(30)18-29)32-20-22-10-6-3-7-11-22/h2-13,16,26,30H,14-15,17-20H2,1H3
InChIKeyQFASDCSWFAYCSH-UHFFFAOYSA-N
XLogP3.82
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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)-N-methylacetamide?
The IUPAC name of N-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-methylacetamide (CID 52944998) is N-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-methylacetamide?
The canonical SMILES for N-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-methylacetamide is CN(Cc1ccccc1)C(=O)CN1CCc2cc(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)-N-methylacetamide?
The InChIKey is QFASDCSWFAYCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-28(17-21-8-4-2-5-9-21)27(31)19-29-15-14-23-16-24(12-13-25(23)26(30)18-29)32-20-22-10-6-3-7-11-22/h2-13,16,26,30H,14-15,17-20H2,1H3.
What are the key properties of N-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-methylacetamide?
N-benzyl-2-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-methylacetamide has a molecular weight of 430.55 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 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)-N-methylacetamide is sourced from PubChem (CID 52944998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).