6-(2,4-dimethylanilino)-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide;ethane

C22H30FN5O2 — CID 142991641

IUPAC6-(2,4-dimethylanilino)-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide;ethane
SMILESCC.CNCCONC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccc(C)cc1C
InChIInChI=1S/C20H24FN5O2.C2H6/c1-12-5-6-15(13(2)9-12)24-18-14(20(27)25-28-8-7-22-3)10-16-19(17(18)21)23-11-26(16)4;1-2/h5-6,9-11,22,24H,7-8H2,1-4H3,(H,25,27);1-2H3
InChIKeySJCWTKPRMLYSFU-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.98
Rot. Bonds7

About 6-(2,4-dimethylanilino)-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide;ethane

6-(2,4-dimethylanilino)-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide;ethane (PubChem CID 142991641) has the molecular formula C22H30FN5O2 and a molecular weight of 415.51 g/mol. Its IUPAC name is 6-(2,4-dimethylanilino)-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide;ethane.

Molecular Properties

Compound Name6-(2,4-dimethylanilino)-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide;ethane
PubChem CID142991641
Molecular FormulaC22H30FN5O2
Molecular Weight415.51 g/mol
Exact Mass415.24
IUPAC Name6-(2,4-dimethylanilino)-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide;ethane
SMILESCC.CNCCONC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccc(C)cc1C
InChIInChI=1S/C20H24FN5O2.C2H6/c1-12-5-6-15(13(2)9-12)24-18-14(20(27)25-28-8-7-22-3)10-16-19(17(18)21)23-11-26(16)4;1-2/h5-6,9-11,22,24H,7-8H2,1-4H3,(H,25,27);1-2H3
InChIKeySJCWTKPRMLYSFU-UHFFFAOYSA-N
XLogP3.98
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-(2,4-dimethylanilino)-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide
CID 58781096
6-[(4-bromo-6-chlorocyclohexa-1,5-dien-1-yl)amino]-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide
CID 89180321
ethane;7-fluoro-6-(2-fluoro-4-methylanilino)-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide
CID 142991585
N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide
CID 89127377
7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid
CID 58781122
N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-thiomorpholin-4-ylbutyl)benzimidazole-5-carboxamide
CID 154471189
6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide
CID 25224674
CID 142808181
CID 142808181
6-(2,4-dichloroanilino)-7-fluoro-N-(2-hydroxyethyl)-3-methylbenzimidazole-5-carboxamide
CID 175678814
N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide
CID 58781123
5-[6-(2,4-dimethylanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-1,3,4-oxadiazol-2-amine
CID 142991697
6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide
CID 89127398

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylanilino)-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide;ethane?
The IUPAC name of 6-(2,4-dimethylanilino)-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide;ethane (CID 142991641) is 6-(2,4-dimethylanilino)-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide;ethane.
What is the SMILES notation for 6-(2,4-dimethylanilino)-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide;ethane?
The canonical SMILES for 6-(2,4-dimethylanilino)-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide;ethane is CC.CNCCONC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccc(C)cc1C.
What is the InChIKey of 6-(2,4-dimethylanilino)-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide;ethane?
The InChIKey is SJCWTKPRMLYSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O2.C2H6/c1-12-5-6-15(13(2)9-12)24-18-14(20(27)25-28-8-7-22-3)10-16-19(17(18)21)23-11-26(16)4;1-2/h5-6,9-11,22,24H,7-8H2,1-4H3,(H,25,27);1-2H3.
What are the key properties of 6-(2,4-dimethylanilino)-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide;ethane?
6-(2,4-dimethylanilino)-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide;ethane has a molecular weight of 415.51 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylanilino)-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide;ethane is sourced from PubChem (CID 142991641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).