1-[2-[(4-tert-butylphenyl)-hydroxymethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone

C23H29NO2 — CID 90927737

IUPAC1-[2-[(4-tert-butylphenyl)-hydroxymethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CCCN(C(O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C23H29NO2/c1-16(25)18-7-8-20-15-24(13-5-6-19(20)14-18)22(26)17-9-11-21(12-10-17)23(2,3)4/h7-12,14,22,26H,5-6,13,15H2,1-4H3
InChIKeyHAESSQCSJRXXEX-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.63
Rot. Bonds3

About 1-[2-[(4-tert-butylphenyl)-hydroxymethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone

1-[2-[(4-tert-butylphenyl)-hydroxymethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone (PubChem CID 90927737) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-[2-[(4-tert-butylphenyl)-hydroxymethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(4-tert-butylphenyl)-hydroxymethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone
PubChem CID90927737
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name1-[2-[(4-tert-butylphenyl)-hydroxymethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CCCN(C(O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C23H29NO2/c1-16(25)18-7-8-20-15-24(13-5-6-19(20)14-18)22(26)17-9-11-21(12-10-17)23(2,3)4/h7-12,14,22,26H,5-6,13,15H2,1-4H3
InChIKeyHAESSQCSJRXXEX-UHFFFAOYSA-N
XLogP4.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-tert-butylphenyl)-hydroxymethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone?
The IUPAC name of 1-[2-[(4-tert-butylphenyl)-hydroxymethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone (CID 90927737) is 1-[2-[(4-tert-butylphenyl)-hydroxymethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone.
What is the SMILES notation for 1-[2-[(4-tert-butylphenyl)-hydroxymethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone?
The canonical SMILES for 1-[2-[(4-tert-butylphenyl)-hydroxymethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone is CC(=O)c1ccc2c(c1)CCCN(C(O)c1ccc(C(C)(C)C)cc1)C2.
What is the InChIKey of 1-[2-[(4-tert-butylphenyl)-hydroxymethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone?
The InChIKey is HAESSQCSJRXXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-16(25)18-7-8-20-15-24(13-5-6-19(20)14-18)22(26)17-9-11-21(12-10-17)23(2,3)4/h7-12,14,22,26H,5-6,13,15H2,1-4H3.
What are the key properties of 1-[2-[(4-tert-butylphenyl)-hydroxymethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone?
1-[2-[(4-tert-butylphenyl)-hydroxymethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone has a molecular weight of 351.49 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-tert-butylphenyl)-hydroxymethyl]-1,3,4,5-tetrahydro-2-benzazepin-7-yl]ethanone is sourced from PubChem (CID 90927737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).