4-tert-butyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride

C22H31ClN2O2 — CID 146052592

IUPAC4-tert-butyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride
SMILESCc1ccc(C(CNC(=O)c2ccc(C(C)(C)C)cc2)N2CCCC2)o1.Cl
InChIInChI=1S/C22H30N2O2.ClH/c1-16-7-12-20(26-16)19(24-13-5-6-14-24)15-23-21(25)17-8-10-18(11-9-17)22(2,3)4;/h7-12,19H,5-6,13-15H2,1-4H3,(H,23,25);1H
InChIKeyDYYCAOPGJFOXCG-UHFFFAOYSA-N
MW390.96 g/mol
LogP4.87
Rot. Bonds5

About 4-tert-butyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride

4-tert-butyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride (PubChem CID 146052592) has the molecular formula C22H31ClN2O2 and a molecular weight of 390.96 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride
PubChem CID146052592
Molecular FormulaC22H31ClN2O2
Molecular Weight390.96 g/mol
Exact Mass390.21
IUPAC Name4-tert-butyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride
SMILESCc1ccc(C(CNC(=O)c2ccc(C(C)(C)C)cc2)N2CCCC2)o1.Cl
InChIInChI=1S/C22H30N2O2.ClH/c1-16-7-12-20(26-16)19(24-13-5-6-14-24)15-23-21(25)17-8-10-18(11-9-17)22(2,3)4;/h7-12,19H,5-6,13-15H2,1-4H3,(H,23,25);1H
InChIKeyDYYCAOPGJFOXCG-UHFFFAOYSA-N
XLogP4.87
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride
CID 146052595
4-methoxy-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride
CID 146052593
4-bromo-N-[(2R)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 26834649
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
6-methyl-N-[(2R)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]pyridine-3-carboxamide
CID 95283314
4-fluoro-N-[(2S)-2-(5-methylfuran-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 35674097
(2R)-2-amino-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]propanamide;dihydrochloride
CID 119873740
N-[(2S)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 124860900
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-tert-butylbenzamide;hydrochloride
CID 52984647
2-(4-aminophenyl)-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]acetamide;dihydrochloride
CID 119873716

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride?
The IUPAC name of 4-tert-butyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride (CID 146052592) is 4-tert-butyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride.
What is the SMILES notation for 4-tert-butyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride?
The canonical SMILES for 4-tert-butyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride is Cc1ccc(C(CNC(=O)c2ccc(C(C)(C)C)cc2)N2CCCC2)o1.Cl.
What is the InChIKey of 4-tert-butyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride?
The InChIKey is DYYCAOPGJFOXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2.ClH/c1-16-7-12-20(26-16)19(24-13-5-6-14-24)15-23-21(25)17-8-10-18(11-9-17)22(2,3)4;/h7-12,19H,5-6,13-15H2,1-4H3,(H,23,25);1H.
What are the key properties of 4-tert-butyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride?
4-tert-butyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride has a molecular weight of 390.96 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride is sourced from PubChem (CID 146052592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).