N-[1-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide

C22H25N3O3 — CID 55634896

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2cc(C)n(-c3ccccn3)c2C)cc1OC
InChIInChI=1S/C22H25N3O3/c1-14-12-18(16(3)25(14)21-8-6-7-11-23-21)22(26)24-15(2)17-9-10-19(27-4)20(13-17)28-5/h6-13,15H,1-5H3,(H,24,26)
InChIKeyLFTHCUQJGXRMIP-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.00
Rot. Bonds6

About N-[1-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide

N-[1-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide (PubChem CID 55634896) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
PubChem CID55634896
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
SMILESCOc1ccc(C(C)NC(=O)c2cc(C)n(-c3ccccn3)c2C)cc1OC
InChIInChI=1S/C22H25N3O3/c1-14-12-18(16(3)25(14)21-8-6-7-11-23-21)22(26)24-15(2)17-9-10-19(27-4)20(13-17)28-5/h6-13,15H,1-5H3,(H,24,26)
InChIKeyLFTHCUQJGXRMIP-UHFFFAOYSA-N
XLogP4.00
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid
CID 119360329
N-[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]-5-methyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 97066487
N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120509004
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzamide
CID 2894493
2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]pyrrole-3-carboxamide
CID 86990651
N-[(4-hydroxy-3-methoxyphenyl)methyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 60508930
2,5-dimethyl-N-[2-(methylamino)propyl]-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120831614
N-(3-amino-2-methylpropyl)-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 119996973
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-pyridin-2-yloxamide
CID 108510112
N-[1-(3,4-dimethoxyphenyl)ethyl]pyridine-4-carboxamide
CID 2970831
2-bromo-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]benzamide
CID 46416040
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-4-methylbenzamide
CID 134059754

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide (CID 55634896) is N-[1-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide is COc1ccc(C(C)NC(=O)c2cc(C)n(-c3ccccn3)c2C)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide?
The InChIKey is LFTHCUQJGXRMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14-12-18(16(3)25(14)21-8-6-7-11-23-21)22(26)24-15(2)17-9-10-19(27-4)20(13-17)28-5/h6-13,15H,1-5H3,(H,24,26).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide?
N-[1-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 55634896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).