3-(1,3-dihydroisoindol-2-yl)-N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide

C22H27N3O2 — CID 133265917

IUPAC3-(1,3-dihydroisoindol-2-yl)-N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide
SMILESCCO[C@@H]1CN(C)C[C@H]1NC(=O)c1cccc(N2Cc3ccccc3C2)c1
InChIInChI=1S/C22H27N3O2/c1-3-27-21-15-24(2)14-20(21)23-22(26)16-9-6-10-19(11-16)25-12-17-7-4-5-8-18(17)13-25/h4-11,20-21H,3,12-15H2,1-2H3,(H,23,26)/t20-,21-/m1/s1
InChIKeyCPEDNCDAPYOZHP-NHCUHLMSSA-N
MW365.48 g/mol
LogP2.66
Rot. Bonds5

About 3-(1,3-dihydroisoindol-2-yl)-N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide

3-(1,3-dihydroisoindol-2-yl)-N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide (PubChem CID 133265917) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-(1,3-dihydroisoindol-2-yl)-N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-(1,3-dihydroisoindol-2-yl)-N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide
PubChem CID133265917
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name3-(1,3-dihydroisoindol-2-yl)-N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide
SMILESCCO[C@@H]1CN(C)C[C@H]1NC(=O)c1cccc(N2Cc3ccccc3C2)c1
InChIInChI=1S/C22H27N3O2/c1-3-27-21-15-24(2)14-20(21)23-22(26)16-9-6-10-19(11-16)25-12-17-7-4-5-8-18(17)13-25/h4-11,20-21H,3,12-15H2,1-2H3,(H,23,26)/t20-,21-/m1/s1
InChIKeyCPEDNCDAPYOZHP-NHCUHLMSSA-N
XLogP2.66
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-amino-6-methylpyrimidin-4-yl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide
CID 118793940
2,6-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide
CID 91783951
3,5-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzamide
CID 72926011
N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(2-oxo-1,3-dihydroindol-6-yl)benzamide;formic acid
CID 154908400
N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 91836549
3-(1,3-dihydroisoindol-2-yl)-N-[2-(4-hydroxypiperidin-1-yl)ethyl]benzamide
CID 91787264
3-(1,3-dihydroisoindol-2-yl)benzoic acid
CID 937745
N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]quinoxaline-2-carboxamide
CID 133266039
N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 131926128
3-(1,3-dihydroisoindol-2-yl)-N-[1-(3-hydroxycyclobutyl)propyl]benzamide
CID 91795638
5-(2-chlorophenyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]furan-2-carboxamide
CID 70786517
N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(2-ethylphenoxy)-2,2-dimethylpropanamide
CID 146402134

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroisoindol-2-yl)-N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide?
The IUPAC name of 3-(1,3-dihydroisoindol-2-yl)-N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide (CID 133265917) is 3-(1,3-dihydroisoindol-2-yl)-N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3-(1,3-dihydroisoindol-2-yl)-N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide?
The canonical SMILES for 3-(1,3-dihydroisoindol-2-yl)-N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide is CCO[C@@H]1CN(C)C[C@H]1NC(=O)c1cccc(N2Cc3ccccc3C2)c1.
What is the InChIKey of 3-(1,3-dihydroisoindol-2-yl)-N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide?
The InChIKey is CPEDNCDAPYOZHP-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-3-27-21-15-24(2)14-20(21)23-22(26)16-9-6-10-19(11-16)25-12-17-7-4-5-8-18(17)13-25/h4-11,20-21H,3,12-15H2,1-2H3,(H,23,26)/t20-,21-/m1/s1.
What are the key properties of 3-(1,3-dihydroisoindol-2-yl)-N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide?
3-(1,3-dihydroisoindol-2-yl)-N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide has a molecular weight of 365.48 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroisoindol-2-yl)-N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide is sourced from PubChem (CID 133265917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).