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

C21H23N3O2 — CID 111119746

IUPACN-[2-hydroxy-2-(2-methylphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
SMILESCc1ccccc1C(O)CNC(=O)c1cc(C)n(-c2ccccn2)c1C
InChIInChI=1S/C21H23N3O2/c1-14-8-4-5-9-17(14)19(25)13-23-21(26)18-12-15(2)24(16(18)3)20-10-6-7-11-22-20/h4-12,19,25H,13H2,1-3H3,(H,23,26)
InChIKeyVERHXVYKWWUNSR-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.26
Rot. Bonds5

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

N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide (PubChem CID 111119746) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(2-methylphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
PubChem CID111119746
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC NameN-[2-hydroxy-2-(2-methylphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
SMILESCc1ccccc1C(O)CNC(=O)c1cc(C)n(-c2ccccn2)c1C
InChIInChI=1S/C21H23N3O2/c1-14-8-4-5-9-17(14)19(25)13-23-21(26)18-12-15(2)24(16(18)3)20-10-6-7-11-22-20/h4-12,19,25H,13H2,1-3H3,(H,23,26)
InChIKeyVERHXVYKWWUNSR-UHFFFAOYSA-N
XLogP3.26
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(2R)-2-(ethylamino)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120654138
2,5-dimethyl-N-(4-methyl-2-morpholin-4-ylpentyl)-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55734741
N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120509004
N-[[3-(diethylaminomethyl)phenyl]methyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55855567
(2S)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid
CID 119360329
(2R)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-4-methylpentanoic acid
CID 119364267
2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55634814
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3,5-dimethylbenzamide
CID 111119847
methyl N-[4-[[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]methyl]phenyl]carbamate
CID 55846828
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 56503147

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide?
The IUPAC name of N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide (CID 111119746) is N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide is Cc1ccccc1C(O)CNC(=O)c1cc(C)n(-c2ccccn2)c1C.
What is the InChIKey of N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide?
The InChIKey is VERHXVYKWWUNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-14-8-4-5-9-17(14)19(25)13-23-21(26)18-12-15(2)24(16(18)3)20-10-6-7-11-22-20/h4-12,19,25H,13H2,1-3H3,(H,23,26).
What are the key properties of N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide?
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 111119746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).