methyl N-[4-[[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]methyl]phenyl]carbamate

C21H22N4O3 — CID 55846828

IUPACmethyl N-[4-[[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)c2cc(C)n(-c3ccccn3)c2C)cc1
InChIInChI=1S/C21H22N4O3/c1-14-12-18(15(2)25(14)19-6-4-5-11-22-19)20(26)23-13-16-7-9-17(10-8-16)24-21(27)28-3/h4-12H,13H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyASYLEOKAWOYJDB-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.60
Rot. Bonds5

About methyl N-[4-[[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]methyl]phenyl]carbamate

methyl N-[4-[[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]methyl]phenyl]carbamate (PubChem CID 55846828) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl N-[4-[[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]methyl]phenyl]carbamate
PubChem CID55846828
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Namemethyl N-[4-[[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)c2cc(C)n(-c3ccccn3)c2C)cc1
InChIInChI=1S/C21H22N4O3/c1-14-12-18(15(2)25(14)19-6-4-5-11-22-19)20(26)23-13-16-7-9-17(10-8-16)24-21(27)28-3/h4-12H,13H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyASYLEOKAWOYJDB-UHFFFAOYSA-N
XLogP3.60
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-hydroxy-3-methoxyphenyl)methyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 60508930
N-[[3-(diethylaminomethyl)phenyl]methyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55855567
2,5-dimethyl-N-[2-(methylamino)propyl]-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120831614
N-[3-(2-methoxyethoxy)phenyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55959337
N-(3-amino-2-methylpropyl)-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 119996973
N,2,5-trimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55635322
N-[(2R)-2-(ethylamino)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120654138
2,5-dimethyl-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55838019
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 111119746
N-[(4-methoxyphenyl)methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 86928811
methyl N-[4-[[(2,5-dichlorobenzoyl)amino]methyl]phenyl]carbamate
CID 47057995
2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55634814

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]methyl]phenyl]carbamate (CID 55846828) is methyl N-[4-[[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]methyl]phenyl]carbamate is COC(=O)Nc1ccc(CNC(=O)c2cc(C)n(-c3ccccn3)c2C)cc1.
What is the InChIKey of methyl N-[4-[[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]methyl]phenyl]carbamate?
The InChIKey is ASYLEOKAWOYJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-12-18(15(2)25(14)19-6-4-5-11-22-19)20(26)23-13-16-7-9-17(10-8-16)24-21(27)28-3/h4-12H,13H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of methyl N-[4-[[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]methyl]phenyl]carbamate?
methyl N-[4-[[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]methyl]phenyl]carbamate has a molecular weight of 378.43 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]methyl]phenyl]carbamate is sourced from PubChem (CID 55846828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).