4-acetyl-2-[[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile

C20H23N3O2 — CID 133457289

IUPAC4-acetyl-2-[[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC(c2ccc(C)o2)N2CCCC2)c1
InChIInChI=1S/C20H23N3O2/c1-14-5-8-20(25-14)19(23-9-3-4-10-23)13-22-18-11-16(15(2)24)6-7-17(18)12-21/h5-8,11,19,22H,3-4,9-10,13H2,1-2H3
InChIKeyFYXPHDRTVAYYFA-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.91
Rot. Bonds6

About 4-acetyl-2-[[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile

4-acetyl-2-[[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile (PubChem CID 133457289) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-acetyl-2-[[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile
PubChem CID133457289
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name4-acetyl-2-[[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC(c2ccc(C)o2)N2CCCC2)c1
InChIInChI=1S/C20H23N3O2/c1-14-5-8-20(25-14)19(23-9-3-4-10-23)13-22-18-11-16(15(2)24)6-7-17(18)12-21/h5-8,11,19,22H,3-4,9-10,13H2,1-2H3
InChIKeyFYXPHDRTVAYYFA-UHFFFAOYSA-N
XLogP3.91
TPSA69.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-acetyl-2-[[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile with MolForge

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Related Compounds

4-tert-butyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride
CID 146052592
4-bromo-N-[(2R)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 26834649
4-fluoro-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride
CID 146052595
4-methoxy-N-[(2S)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 26834639
N-[(2R)-2-(5-methylfuran-2-yl)-2-piperidin-1-ylethyl]benzamide
CID 26834521
N-[(2S)-2-(5-methylfuran-2-yl)-2-piperidin-1-ylethyl]benzamide
CID 26834523
4-methoxy-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride
CID 146052593
6-methyl-N-[(2R)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]pyridine-3-carboxamide
CID 95283314
4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 133454658
4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile
CID 133455178
(2R)-2-amino-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]propanamide;dihydrochloride
CID 119873740
methyl 2-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-5-nitrobenzoate
CID 55533713

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile?
The IUPAC name of 4-acetyl-2-[[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile (CID 133457289) is 4-acetyl-2-[[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile is CC(=O)c1ccc(C#N)c(NCC(c2ccc(C)o2)N2CCCC2)c1.
What is the InChIKey of 4-acetyl-2-[[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile?
The InChIKey is FYXPHDRTVAYYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-14-5-8-20(25-14)19(23-9-3-4-10-23)13-22-18-11-16(15(2)24)6-7-17(18)12-21/h5-8,11,19,22H,3-4,9-10,13H2,1-2H3.
What are the key properties of 4-acetyl-2-[[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile?
4-acetyl-2-[[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile has a molecular weight of 337.42 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]amino]benzonitrile is sourced from PubChem (CID 133457289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).