N,N-diethyl-2-(3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)ethanamine

C22H31N3O — CID 15571635

IUPACN,N-diethyl-2-(3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)ethanamine
SMILESCCN(CC)CCN1CCC2(CC1)Oc1ccccc1C2n1cccc1
InChIInChI=1S/C22H31N3O/c1-3-23(4-2)17-18-24-15-11-22(12-16-24)21(25-13-7-8-14-25)19-9-5-6-10-20(19)26-22/h5-10,13-14,21H,3-4,11-12,15-18H2,1-2H3
InChIKeyCVLVGRLWXYPQHI-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.65
Rot. Bonds6

About N,N-diethyl-2-(3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)ethanamine

N,N-diethyl-2-(3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)ethanamine (PubChem CID 15571635) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is N,N-diethyl-2-(3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-(3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)ethanamine
PubChem CID15571635
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC NameN,N-diethyl-2-(3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)ethanamine
SMILESCCN(CC)CCN1CCC2(CC1)Oc1ccccc1C2n1cccc1
InChIInChI=1S/C22H31N3O/c1-3-23(4-2)17-18-24-15-11-22(12-16-24)21(25-13-7-8-14-25)19-9-5-6-10-20(19)26-22/h5-10,13-14,21H,3-4,11-12,15-18H2,1-2H3
InChIKeyCVLVGRLWXYPQHI-UHFFFAOYSA-N
XLogP3.65
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)ethanamine?
The IUPAC name of N,N-diethyl-2-(3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)ethanamine (CID 15571635) is N,N-diethyl-2-(3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)ethanamine.
What is the SMILES notation for N,N-diethyl-2-(3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)ethanamine?
The canonical SMILES for N,N-diethyl-2-(3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)ethanamine is CCN(CC)CCN1CCC2(CC1)Oc1ccccc1C2n1cccc1.
What is the InChIKey of N,N-diethyl-2-(3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)ethanamine?
The InChIKey is CVLVGRLWXYPQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-3-23(4-2)17-18-24-15-11-22(12-16-24)21(25-13-7-8-14-25)19-9-5-6-10-20(19)26-22/h5-10,13-14,21H,3-4,11-12,15-18H2,1-2H3.
What are the key properties of N,N-diethyl-2-(3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)ethanamine?
N,N-diethyl-2-(3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)ethanamine has a molecular weight of 353.51 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(3-pyrrol-1-ylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)ethanamine is sourced from PubChem (CID 15571635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).