3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-3-carboxamide

C25H29N5O3 — CID 110231482

IUPAC3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-3-carboxamide
SMILESCOc1ccccc1-c1ccc(CC2(C(=O)N(C)C)CCN(C(=O)Cn3cncn3)C2)cc1
InChIInChI=1S/C25H29N5O3/c1-28(2)24(32)25(12-13-29(16-25)23(31)15-30-18-26-17-27-30)14-19-8-10-20(11-9-19)21-6-4-5-7-22(21)33-3/h4-11,17-18H,12-16H2,1-3H3
InChIKeyLJAHARJGYRBYHB-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.50
Rot. Bonds7

About 3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-3-carboxamide

3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-3-carboxamide (PubChem CID 110231482) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-3-carboxamide
PubChem CID110231482
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-3-carboxamide
SMILESCOc1ccccc1-c1ccc(CC2(C(=O)N(C)C)CCN(C(=O)Cn3cncn3)C2)cc1
InChIInChI=1S/C25H29N5O3/c1-28(2)24(32)25(12-13-29(16-25)23(31)15-30-18-26-17-27-30)14-19-8-10-20(11-9-19)21-6-4-5-7-22(21)33-3/h4-11,17-18H,12-16H2,1-3H3
InChIKeyLJAHARJGYRBYHB-UHFFFAOYSA-N
XLogP2.50
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methoxyacetyl)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide
CID 110231473
(3S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethyl-1-[(1R,2R)-2-methylcyclopropanecarbonyl]pyrrolidine-3-carboxamide
CID 124805911
(3R)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide
CID 92605189
(3S)-N-ethyl-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-propanoylpyrrolidine-3-carboxamide
CID 92584946
(3S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-[2-(4-methylphenyl)acetyl]pyrrolidine-3-carboxamide
CID 92557558
1-(2-methoxyacetyl)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-N,N-dimethylpiperidine-3-carboxamide
CID 110232610
1-(cyclopropanecarbonyl)-N-ethyl-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 110231502
(3S)-N,N-dimethyl-1-[2-(4-methyltriazol-1-yl)acetyl]-3-[(4-phenylphenyl)methyl]piperidine-3-carboxamide
CID 92562921
(3S)-1-(cyclopropanecarbonyl)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92579727
N,N-dimethyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxamide
CID 110229677
(3R)-N-ethyl-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 92592458
(3R)-N,N-dimethyl-3-[(4-phenylphenyl)methyl]-1-propanoylpiperidine-3-carboxamide
CID 92585101

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-3-carboxamide?
The IUPAC name of 3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-3-carboxamide (CID 110231482) is 3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-3-carboxamide is COc1ccccc1-c1ccc(CC2(C(=O)N(C)C)CCN(C(=O)Cn3cncn3)C2)cc1.
What is the InChIKey of 3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-3-carboxamide?
The InChIKey is LJAHARJGYRBYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-28(2)24(32)25(12-13-29(16-25)23(31)15-30-18-26-17-27-30)14-19-8-10-20(11-9-19)21-6-4-5-7-22(21)33-3/h4-11,17-18H,12-16H2,1-3H3.
What are the key properties of 3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-3-carboxamide?
3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-3-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 110231482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).