N-(2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;dihydrochloride

C25H34Cl2N2O — CID 139949793

IUPACN-(2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;dihydrochloride
SMILESCl.Cl.c1ccc2c(c1)CCCCC2NCCN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C25H32N2O.2ClH/c1-4-10-22-20(7-1)8-3-6-12-24(22)26-15-18-27-16-13-25(14-17-27)23-11-5-2-9-21(23)19-28-25;;/h1-2,4-5,7,9-11,24,26H,3,6,8,12-19H2;2*1H
InChIKeyVATSOEJGUXJPLL-UHFFFAOYSA-N
MW449.47 g/mol
LogP5.41
Rot. Bonds4

About N-(2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;dihydrochloride

N-(2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;dihydrochloride (PubChem CID 139949793) has the molecular formula C25H34Cl2N2O and a molecular weight of 449.47 g/mol. Its IUPAC name is N-(2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;dihydrochloride.

Molecular Properties

Compound NameN-(2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;dihydrochloride
PubChem CID139949793
Molecular FormulaC25H34Cl2N2O
Molecular Weight449.47 g/mol
Exact Mass448.20
IUPAC NameN-(2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;dihydrochloride
SMILESCl.Cl.c1ccc2c(c1)CCCCC2NCCN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C25H32N2O.2ClH/c1-4-10-22-20(7-1)8-3-6-12-24(22)26-15-18-27-16-13-25(14-17-27)23-11-5-2-9-21(23)19-28-25;;/h1-2,4-5,7,9-11,24,26H,3,6,8,12-19H2;2*1H
InChIKeyVATSOEJGUXJPLL-UHFFFAOYSA-N
XLogP5.41
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;dihydrochloride with MolForge

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Related Compounds

N-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43195481
N-[2-(4-methylpiperidin-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63455441
1'-ethylspiro[1H-2-benzofuran-3,4'-piperidine]
CID 10036300
1'-(4-carbazol-9-ylbutyl)spiro[1H-2-benzofuran-3,4'-piperidine]
CID 72722918
N-[2-(1-methylpiperidin-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115717469
N-[2-(cyclopenten-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 106169705
6-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)hexan-1-ol
CID 103922340
N'-(1,2,3,4-tetrahydronaphthalen-1-yl)ethane-1,2-diamine
CID 60888348
N-(cyclopentylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43370921
N-(3-methylsulfanylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63981040
N-[2-(azepan-1-yl)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103981782
4-[(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)methyl]oxan-4-ol
CID 81131273

Frequently Asked Questions

What is the IUPAC name of N-(2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;dihydrochloride?
The IUPAC name of N-(2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;dihydrochloride (CID 139949793) is N-(2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;dihydrochloride.
What is the SMILES notation for N-(2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;dihydrochloride?
The canonical SMILES for N-(2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;dihydrochloride is Cl.Cl.c1ccc2c(c1)CCCCC2NCCN1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of N-(2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;dihydrochloride?
The InChIKey is VATSOEJGUXJPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O.2ClH/c1-4-10-22-20(7-1)8-3-6-12-24(22)26-15-18-27-16-13-25(14-17-27)23-11-5-2-9-21(23)19-28-25;;/h1-2,4-5,7,9-11,24,26H,3,6,8,12-19H2;2*1H.
What are the key properties of N-(2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;dihydrochloride?
N-(2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;dihydrochloride has a molecular weight of 449.47 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine;dihydrochloride is sourced from PubChem (CID 139949793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).