4-[6-(3-cyclohexylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid

C23H35NO3 — CID 135389739

IUPAC4-[6-(3-cyclohexylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
SMILESO=C(O)CCCN1CCc2cccc(OCCCC3CCCCC3)c2CC1
InChIInChI=1S/C23H35NO3/c25-23(26)12-5-15-24-16-13-20-10-4-11-22(21(20)14-17-24)27-18-6-9-19-7-2-1-3-8-19/h4,10-11,19H,1-3,5-9,12-18H2,(H,25,26)
InChIKeyGFZQNKFIBPRAJQ-UHFFFAOYSA-N
MW373.54 g/mol
LogP4.69
Rot. Bonds9

About 4-[6-(3-cyclohexylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid

4-[6-(3-cyclohexylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid (PubChem CID 135389739) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is 4-[6-(3-cyclohexylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-(3-cyclohexylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
PubChem CID135389739
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Name4-[6-(3-cyclohexylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
SMILESO=C(O)CCCN1CCc2cccc(OCCCC3CCCCC3)c2CC1
InChIInChI=1S/C23H35NO3/c25-23(26)12-5-15-24-16-13-20-10-4-11-22(21(20)14-17-24)27-18-6-9-19-7-2-1-3-8-19/h4,10-11,19H,1-3,5-9,12-18H2,(H,25,26)
InChIKeyGFZQNKFIBPRAJQ-UHFFFAOYSA-N
XLogP4.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-cyclohexylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The IUPAC name of 4-[6-(3-cyclohexylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid (CID 135389739) is 4-[6-(3-cyclohexylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid.
What is the SMILES notation for 4-[6-(3-cyclohexylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The canonical SMILES for 4-[6-(3-cyclohexylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid is O=C(O)CCCN1CCc2cccc(OCCCC3CCCCC3)c2CC1.
What is the InChIKey of 4-[6-(3-cyclohexylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The InChIKey is GFZQNKFIBPRAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO3/c25-23(26)12-5-15-24-16-13-20-10-4-11-22(21(20)14-17-24)27-18-6-9-19-7-2-1-3-8-19/h4,10-11,19H,1-3,5-9,12-18H2,(H,25,26).
What are the key properties of 4-[6-(3-cyclohexylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
4-[6-(3-cyclohexylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid has a molecular weight of 373.54 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-cyclohexylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid is sourced from PubChem (CID 135389739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).