4-[7-methyl-6-(3-phenylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid

C24H31NO3 — CID 130293523

IUPAC4-[7-methyl-6-(3-phenylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
SMILESCc1ccc2c(c1OCCCc1ccccc1)CCN(CCCC(=O)O)CC2
InChIInChI=1S/C24H31NO3/c1-19-11-12-21-13-16-25(15-5-10-23(26)27)17-14-22(21)24(19)28-18-6-9-20-7-3-2-4-8-20/h2-4,7-8,11-12H,5-6,9-10,13-18H2,1H3,(H,26,27)
InChIKeyUPGSKNJOXKPLSR-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.27
Rot. Bonds9

About 4-[7-methyl-6-(3-phenylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid

4-[7-methyl-6-(3-phenylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid (PubChem CID 130293523) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-[7-methyl-6-(3-phenylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[7-methyl-6-(3-phenylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
PubChem CID130293523
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name4-[7-methyl-6-(3-phenylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
SMILESCc1ccc2c(c1OCCCc1ccccc1)CCN(CCCC(=O)O)CC2
InChIInChI=1S/C24H31NO3/c1-19-11-12-21-13-16-25(15-5-10-23(26)27)17-14-22(21)24(19)28-18-6-9-20-7-3-2-4-8-20/h2-4,7-8,11-12H,5-6,9-10,13-18H2,1H3,(H,26,27)
InChIKeyUPGSKNJOXKPLSR-UHFFFAOYSA-N
XLogP4.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.27
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-[7-methyl-6-(3-phenylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The IUPAC name of 4-[7-methyl-6-(3-phenylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid (CID 130293523) is 4-[7-methyl-6-(3-phenylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid.
What is the SMILES notation for 4-[7-methyl-6-(3-phenylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The canonical SMILES for 4-[7-methyl-6-(3-phenylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid is Cc1ccc2c(c1OCCCc1ccccc1)CCN(CCCC(=O)O)CC2.
What is the InChIKey of 4-[7-methyl-6-(3-phenylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The InChIKey is UPGSKNJOXKPLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-19-11-12-21-13-16-25(15-5-10-23(26)27)17-14-22(21)24(19)28-18-6-9-20-7-3-2-4-8-20/h2-4,7-8,11-12H,5-6,9-10,13-18H2,1H3,(H,26,27).
What are the key properties of 4-[7-methyl-6-(3-phenylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
4-[7-methyl-6-(3-phenylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid has a molecular weight of 381.52 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-methyl-6-(3-phenylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid is sourced from PubChem (CID 130293523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).