N-ethyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide

C28H31N3O2 — CID 110245826

IUPACN-ethyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide
SMILESCCNC(=O)C1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)Cc2ccccn2)C1
InChIInChI=1S/C28H31N3O2/c1-3-29-27(33)28(14-16-31(20-28)26(32)18-25-9-4-5-15-30-25)19-22-7-6-8-24(17-22)23-12-10-21(2)11-13-23/h4-13,15,17H,3,14,16,18-20H2,1-2H3,(H,29,33)
InChIKeyMAMRIXXNMKOJDE-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.20
Rot. Bonds7

About N-ethyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide

N-ethyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide (PubChem CID 110245826) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-ethyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide
PubChem CID110245826
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC NameN-ethyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide
SMILESCCNC(=O)C1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)Cc2ccccn2)C1
InChIInChI=1S/C28H31N3O2/c1-3-29-27(33)28(14-16-31(20-28)26(32)18-25-9-4-5-15-30-25)19-22-7-6-8-24(17-22)23-12-10-21(2)11-13-23/h4-13,15,17H,3,14,16,18-20H2,1-2H3,(H,29,33)
InChIKeyMAMRIXXNMKOJDE-UHFFFAOYSA-N
XLogP4.20
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide
CID 92592317
(3R)-N-ethyl-3-[(4-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)piperidine-3-carboxamide
CID 92591973
(3S)-N-ethyl-1-[2-(3-methylphenyl)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592305
N-ethyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxamide
CID 110229697
(3R)-N-ethyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-propanoylpyrrolidine-3-carboxamide
CID 92584975
(3S)-1-(2,2-dimethylpropanoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592173
N-ethyl-3-[(3-phenylphenyl)methyl]-1-propanoylpiperidine-3-carboxamide
CID 110243848
(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide
CID 92592501
(3S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592487
N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 110229783
N-ethyl-1-(2-methylpropanoyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide
CID 110084047
(3R)-N-methyl-1-(2-pyridin-2-ylacetyl)-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609435

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-ethyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide (CID 110245826) is N-ethyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-ethyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-ethyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide is CCNC(=O)C1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)Cc2ccccn2)C1.
What is the InChIKey of N-ethyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide?
The InChIKey is MAMRIXXNMKOJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-3-29-27(33)28(14-16-31(20-28)26(32)18-25-9-4-5-15-30-25)19-22-7-6-8-24(17-22)23-12-10-21(2)11-13-23/h4-13,15,17H,3,14,16,18-20H2,1-2H3,(H,29,33).
What are the key properties of N-ethyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide?
N-ethyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 110245826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).