7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)octanoic acid;hydrochloride

C20H30ClNO3 — CID 70395700

IUPAC7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)octanoic acid;hydrochloride
SMILESCC(CCCCCC(=O)O)NC1CCc2cc3c(cc2C1)OCC3.Cl
InChIInChI=1S/C20H29NO3.ClH/c1-14(5-3-2-4-6-20(22)23)21-18-8-7-15-11-16-9-10-24-19(16)13-17(15)12-18;/h11,13-14,18,21H,2-10,12H2,1H3,(H,22,23);1H
InChIKeyHQXUNCCRQWUAHT-UHFFFAOYSA-N
MW367.92 g/mol
LogP3.91
Rot. Bonds8

About 7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)octanoic acid;hydrochloride

7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)octanoic acid;hydrochloride (PubChem CID 70395700) has the molecular formula C20H30ClNO3 and a molecular weight of 367.92 g/mol. Its IUPAC name is 7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)octanoic acid;hydrochloride.

Molecular Properties

Compound Name7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)octanoic acid;hydrochloride
PubChem CID70395700
Molecular FormulaC20H30ClNO3
Molecular Weight367.92 g/mol
Exact Mass367.19
IUPAC Name7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)octanoic acid;hydrochloride
SMILESCC(CCCCCC(=O)O)NC1CCc2cc3c(cc2C1)OCC3.Cl
InChIInChI=1S/C20H29NO3.ClH/c1-14(5-3-2-4-6-20(22)23)21-18-8-7-15-11-16-9-10-24-19(16)13-17(15)12-18;/h11,13-14,18,21H,2-10,12H2,1H3,(H,22,23);1H
InChIKeyHQXUNCCRQWUAHT-UHFFFAOYSA-N
XLogP3.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.92
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)octanoic acid;hydrochloride with MolForge

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Related Compounds

7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)heptanoic acid
CID 14234819
4-chloro-N-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-yl)butanamide
CID 19838455
5-(2,3-dihydro-1-benzofuran-5-carbonylamino)hexanoic acid
CID 82854914
6-bromo-N-octan-2-yl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 63625695
4-(2,3-dihydro-1-benzofuran-5-ylamino)butanoic acid
CID 115218481
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]butanoic acid
CID 65446594
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]propanoic acid
CID 65446593
N-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-yl)-N-propyl-2-thiophen-2-ylacetamide
CID 19838443
6-amino-6-(2,3-dihydro-1-benzofuran-5-yl)hexanamide
CID 54927378
(4R)-4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 28744449
4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 43209176
2-(5-propan-2-yloxy-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 83897026

Frequently Asked Questions

What is the IUPAC name of 7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)octanoic acid;hydrochloride?
The IUPAC name of 7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)octanoic acid;hydrochloride (CID 70395700) is 7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)octanoic acid;hydrochloride.
What is the SMILES notation for 7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)octanoic acid;hydrochloride?
The canonical SMILES for 7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)octanoic acid;hydrochloride is CC(CCCCCC(=O)O)NC1CCc2cc3c(cc2C1)OCC3.Cl.
What is the InChIKey of 7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)octanoic acid;hydrochloride?
The InChIKey is HQXUNCCRQWUAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3.ClH/c1-14(5-3-2-4-6-20(22)23)21-18-8-7-15-11-16-9-10-24-19(16)13-17(15)12-18;/h11,13-14,18,21H,2-10,12H2,1H3,(H,22,23);1H.
What are the key properties of 7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)octanoic acid;hydrochloride?
7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)octanoic acid;hydrochloride has a molecular weight of 367.92 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)octanoic acid;hydrochloride is sourced from PubChem (CID 70395700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).