2-[11-[3-(dimethylamino)propyl]-11-hydroxy-6H-benzo[c][1]benzoxepin-2-yl]acetic acid

C21H25NO4 — CID 25022781

IUPAC2-[11-[3-(dimethylamino)propyl]-11-hydroxy-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
SMILESCN(C)CCCC1(O)c2ccccc2COc2ccc(CC(=O)O)cc21
InChIInChI=1S/C21H25NO4/c1-22(2)11-5-10-21(25)17-7-4-3-6-16(17)14-26-19-9-8-15(12-18(19)21)13-20(23)24/h3-4,6-9,12,25H,5,10-11,13-14H2,1-2H3,(H,23,24)
InChIKeyUUFGLFHAUFBCQT-UHFFFAOYSA-N
MW355.43 g/mol
LogP2.78
Rot. Bonds6

About 2-[11-[3-(dimethylamino)propyl]-11-hydroxy-6H-benzo[c][1]benzoxepin-2-yl]acetic acid

2-[11-[3-(dimethylamino)propyl]-11-hydroxy-6H-benzo[c][1]benzoxepin-2-yl]acetic acid (PubChem CID 25022781) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-[11-[3-(dimethylamino)propyl]-11-hydroxy-6H-benzo[c][1]benzoxepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[11-[3-(dimethylamino)propyl]-11-hydroxy-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
PubChem CID25022781
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name2-[11-[3-(dimethylamino)propyl]-11-hydroxy-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
SMILESCN(C)CCCC1(O)c2ccccc2COc2ccc(CC(=O)O)cc21
InChIInChI=1S/C21H25NO4/c1-22(2)11-5-10-21(25)17-7-4-3-6-16(17)14-26-19-9-8-15(12-18(19)21)13-20(23)24/h3-4,6-9,12,25H,5,10-11,13-14H2,1-2H3,(H,23,24)
InChIKeyUUFGLFHAUFBCQT-UHFFFAOYSA-N
XLogP2.78
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[11-[3-(dimethylamino)propyl]-11-hydroxy-6H-benzo[c][1]benzoxepin-2-yl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[11-[3-(dimethylamino)propyl]-11-hydroxy-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
The IUPAC name of 2-[11-[3-(dimethylamino)propyl]-11-hydroxy-6H-benzo[c][1]benzoxepin-2-yl]acetic acid (CID 25022781) is 2-[11-[3-(dimethylamino)propyl]-11-hydroxy-6H-benzo[c][1]benzoxepin-2-yl]acetic acid.
What is the SMILES notation for 2-[11-[3-(dimethylamino)propyl]-11-hydroxy-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
The canonical SMILES for 2-[11-[3-(dimethylamino)propyl]-11-hydroxy-6H-benzo[c][1]benzoxepin-2-yl]acetic acid is CN(C)CCCC1(O)c2ccccc2COc2ccc(CC(=O)O)cc21.
What is the InChIKey of 2-[11-[3-(dimethylamino)propyl]-11-hydroxy-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
The InChIKey is UUFGLFHAUFBCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-22(2)11-5-10-21(25)17-7-4-3-6-16(17)14-26-19-9-8-15(12-18(19)21)13-20(23)24/h3-4,6-9,12,25H,5,10-11,13-14H2,1-2H3,(H,23,24).
What are the key properties of 2-[11-[3-(dimethylamino)propyl]-11-hydroxy-6H-benzo[c][1]benzoxepin-2-yl]acetic acid?
2-[11-[3-(dimethylamino)propyl]-11-hydroxy-6H-benzo[c][1]benzoxepin-2-yl]acetic acid has a molecular weight of 355.43 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[3-(dimethylamino)propyl]-11-hydroxy-6H-benzo[c][1]benzoxepin-2-yl]acetic acid is sourced from PubChem (CID 25022781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).