1,3-dibenzyl-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-3-carboxamide

C28H32N2O3 — CID 71726690

IUPAC1,3-dibenzyl-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCOc1cc(CNC(=O)C2(Cc3ccccc3)CCN(Cc3ccccc3)C2)cc(OC)c1
InChIInChI=1S/C28H32N2O3/c1-32-25-15-24(16-26(17-25)33-2)19-29-27(31)28(18-22-9-5-3-6-10-22)13-14-30(21-28)20-23-11-7-4-8-12-23/h3-12,15-17H,13-14,18-21H2,1-2H3,(H,29,31)
InChIKeyQASUUYUWNUTKFI-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.45
Rot. Bonds9

About 1,3-dibenzyl-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-3-carboxamide

1,3-dibenzyl-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 71726690) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1,3-dibenzyl-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1,3-dibenzyl-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID71726690
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name1,3-dibenzyl-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCOc1cc(CNC(=O)C2(Cc3ccccc3)CCN(Cc3ccccc3)C2)cc(OC)c1
InChIInChI=1S/C28H32N2O3/c1-32-25-15-24(16-26(17-25)33-2)19-29-27(31)28(18-22-9-5-3-6-10-22)13-14-30(21-28)20-23-11-7-4-8-12-23/h3-12,15-17H,13-14,18-21H2,1-2H3,(H,29,31)
InChIKeyQASUUYUWNUTKFI-UHFFFAOYSA-N
XLogP4.45
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1,3-dibenzylpyrrolidine-3-carboxylic acid
CID 34180361
(3R)-1-[(3-methoxyphenyl)methyl]-N-methyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92610002
(3R)-1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxypyrrolidine-3-carboxamide
CID 95769086
methyl 3-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
CID 67228894
1-[(4-methoxyphenyl)methyl]-N-methyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231391
1-(1,3-benzodioxol-5-ylmethyl)-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylpropyl)piperidine-4-carboxamide
CID 24952295
hydroxylamine;methyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 143488487
2-bromo-1-(1,4-dibenzylpiperidin-4-yl)ethanone bromide
CID 19705341
4-benzyl-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27517759
(3R)-N-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92589296
1-[(3,5-dimethoxyphenyl)methyl]-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232347
benzyl 4-benzyl-4-(benzylcarbamoyl)piperidine-1-carboxylate
CID 23600667

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1,3-dibenzyl-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-3-carboxamide (CID 71726690) is 1,3-dibenzyl-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1,3-dibenzyl-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1,3-dibenzyl-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-3-carboxamide is COc1cc(CNC(=O)C2(Cc3ccccc3)CCN(Cc3ccccc3)C2)cc(OC)c1.
What is the InChIKey of 1,3-dibenzyl-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is QASUUYUWNUTKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-32-25-15-24(16-26(17-25)33-2)19-29-27(31)28(18-22-9-5-3-6-10-22)13-14-30(21-28)20-23-11-7-4-8-12-23/h3-12,15-17H,13-14,18-21H2,1-2H3,(H,29,31).
What are the key properties of 1,3-dibenzyl-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-3-carboxamide?
1,3-dibenzyl-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 71726690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).