[4-(4-ethoxy-3-methylphenyl)-2-methylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone

C26H28N2O2 — CID 67435954

IUPAC[4-(4-ethoxy-3-methylphenyl)-2-methylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESCCOc1ccc(-c2ccc(C(=O)N3CCC(c4cccnc4)C3)c(C)c2)cc1C
InChIInChI=1S/C26H28N2O2/c1-4-30-25-10-8-21(15-19(25)3)20-7-9-24(18(2)14-20)26(29)28-13-11-23(17-28)22-6-5-12-27-16-22/h5-10,12,14-16,23H,4,11,13,17H2,1-3H3
InChIKeyUAUQGIWNTKHJKK-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.39
Rot. Bonds5

About [4-(4-ethoxy-3-methylphenyl)-2-methylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone

[4-(4-ethoxy-3-methylphenyl)-2-methylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone (PubChem CID 67435954) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is [4-(4-ethoxy-3-methylphenyl)-2-methylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-ethoxy-3-methylphenyl)-2-methylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
PubChem CID67435954
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name[4-(4-ethoxy-3-methylphenyl)-2-methylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESCCOc1ccc(-c2ccc(C(=O)N3CCC(c4cccnc4)C3)c(C)c2)cc1C
InChIInChI=1S/C26H28N2O2/c1-4-30-25-10-8-21(15-19(25)3)20-7-9-24(18(2)14-20)26(29)28-13-11-23(17-28)22-6-5-12-27-16-22/h5-10,12,14-16,23H,4,11,13,17H2,1-3H3
InChIKeyUAUQGIWNTKHJKK-UHFFFAOYSA-N
XLogP5.39
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 146092927
(2-fluoro-5-methylphenyl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 138002342
(4-iodophenyl)-[(3R)-3-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 96537371
(5-butyl-1,2-oxazol-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 59170086
(3-pyridin-3-ylpyrrolidin-1-yl)-(4-quinolin-3-ylphenyl)methanone
CID 46846484
(3-pyridin-3-ylpyrrolidin-1-yl)-[4-[4-(trifluoromethoxymethyl)phenyl]phenyl]methanone
CID 46846478
(5-phenyl-1,2-oxazol-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 59170262
tert-butyl 3-(4-ethoxy-3-methylphenyl)pyrrolidine-1-carboxylate
CID 169498705
(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 97067813
[4-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethoxy)phenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 87382116
1-(4-pyridin-3-ylpiperidin-1-yl)ethanone
CID 129301457
[3-(2-methoxyethoxy)phenyl]-(3-pyridin-3-ylpiperidin-1-yl)methanone
CID 126826318

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxy-3-methylphenyl)-2-methylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-(4-ethoxy-3-methylphenyl)-2-methylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone (CID 67435954) is [4-(4-ethoxy-3-methylphenyl)-2-methylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-(4-ethoxy-3-methylphenyl)-2-methylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-(4-ethoxy-3-methylphenyl)-2-methylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone is CCOc1ccc(-c2ccc(C(=O)N3CCC(c4cccnc4)C3)c(C)c2)cc1C.
What is the InChIKey of [4-(4-ethoxy-3-methylphenyl)-2-methylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The InChIKey is UAUQGIWNTKHJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-4-30-25-10-8-21(15-19(25)3)20-7-9-24(18(2)14-20)26(29)28-13-11-23(17-28)22-6-5-12-27-16-22/h5-10,12,14-16,23H,4,11,13,17H2,1-3H3.
What are the key properties of [4-(4-ethoxy-3-methylphenyl)-2-methylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
[4-(4-ethoxy-3-methylphenyl)-2-methylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone has a molecular weight of 400.52 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxy-3-methylphenyl)-2-methylphenyl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 67435954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).