4-(6-hexoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid

C20H31NO3 — CID 135389950

IUPAC4-(6-hexoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid
SMILESCCCCCCOc1cccc2c1CCN(CCCC(=O)O)CC2
InChIInChI=1S/C20H31NO3/c1-2-3-4-5-16-24-19-9-6-8-17-11-14-21(15-12-18(17)19)13-7-10-20(22)23/h6,8-9H,2-5,7,10-16H2,1H3,(H,22,23)
InChIKeyQDVMNDROLRFIQT-UHFFFAOYSA-N
MW333.47 g/mol
LogP3.91
Rot. Bonds10

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

4-(6-hexoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid (PubChem CID 135389950) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 4-(6-hexoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-hexoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid
PubChem CID135389950
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name4-(6-hexoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid
SMILESCCCCCCOc1cccc2c1CCN(CCCC(=O)O)CC2
InChIInChI=1S/C20H31NO3/c1-2-3-4-5-16-24-19-9-6-8-17-11-14-21(15-12-18(17)19)13-7-10-20(22)23/h6,8-9H,2-5,7,10-16H2,1H3,(H,22,23)
InChIKeyQDVMNDROLRFIQT-UHFFFAOYSA-N
XLogP3.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(6-hexoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6-octoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid
CID 130293506
4-[6-(2-phenoxyethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
CID 137442291
4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
CID 135389932
4-[6-[[(1R,2S)-2-phenylcyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
CID 135389933
2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetic acid;undecane
CID 144530231
2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559333
1-(8-octoxy-1,2,3,4-tetrahydronaphthalen-2-yl)azetidine-3-carboxylic acid
CID 130293507
2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559327
5-(3-heptoxy-2-oxo-1-pyridinyl)pentanoic acid
CID 98900242
6-[(2-pentyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]pyridine-3-carboxamide
CID 68747034
5-butoxy-1,2,3,4-tetrahydronaphthalene
CID 57014002
3-hexoxy-2-methylbenzoic acid
CID 82826739

Frequently Asked Questions

What is the IUPAC name of 4-(6-hexoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid?
The IUPAC name of 4-(6-hexoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid (CID 135389950) is 4-(6-hexoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid.
What is the SMILES notation for 4-(6-hexoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid?
The canonical SMILES for 4-(6-hexoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid is CCCCCCOc1cccc2c1CCN(CCCC(=O)O)CC2.
What is the InChIKey of 4-(6-hexoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid?
The InChIKey is QDVMNDROLRFIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-2-3-4-5-16-24-19-9-6-8-17-11-14-21(15-12-18(17)19)13-7-10-20(22)23/h6,8-9H,2-5,7,10-16H2,1H3,(H,22,23).
What are the key properties of 4-(6-hexoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid?
4-(6-hexoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid has a molecular weight of 333.47 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hexoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid is sourced from PubChem (CID 135389950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).