5-[(3-cyclopropylpropylamino)methyl]-N-(2,6-dichlorophenyl)-6-fluoro-1-methylbenzimidazol-2-amine

C21H23Cl2FN4 — CID 91273545

IUPAC5-[(3-cyclopropylpropylamino)methyl]-N-(2,6-dichlorophenyl)-6-fluoro-1-methylbenzimidazol-2-amine
SMILESCn1c(Nc2c(Cl)cccc2Cl)nc2cc(CNCCCC3CC3)c(F)cc21
InChIInChI=1S/C21H23Cl2FN4/c1-28-19-11-17(24)14(12-25-9-3-4-13-7-8-13)10-18(19)26-21(28)27-20-15(22)5-2-6-16(20)23/h2,5-6,10-11,13,25H,3-4,7-9,12H2,1H3,(H,26,27)
InChIKeyWPFAAFXPGJEUGC-UHFFFAOYSA-N
MW421.35 g/mol
LogP6.04
Rot. Bonds8

About 5-[(3-cyclopropylpropylamino)methyl]-N-(2,6-dichlorophenyl)-6-fluoro-1-methylbenzimidazol-2-amine

5-[(3-cyclopropylpropylamino)methyl]-N-(2,6-dichlorophenyl)-6-fluoro-1-methylbenzimidazol-2-amine (PubChem CID 91273545) has the molecular formula C21H23Cl2FN4 and a molecular weight of 421.35 g/mol. Its IUPAC name is 5-[(3-cyclopropylpropylamino)methyl]-N-(2,6-dichlorophenyl)-6-fluoro-1-methylbenzimidazol-2-amine.

Molecular Properties

Compound Name5-[(3-cyclopropylpropylamino)methyl]-N-(2,6-dichlorophenyl)-6-fluoro-1-methylbenzimidazol-2-amine
PubChem CID91273545
Molecular FormulaC21H23Cl2FN4
Molecular Weight421.35 g/mol
Exact Mass420.13
IUPAC Name5-[(3-cyclopropylpropylamino)methyl]-N-(2,6-dichlorophenyl)-6-fluoro-1-methylbenzimidazol-2-amine
SMILESCn1c(Nc2c(Cl)cccc2Cl)nc2cc(CNCCCC3CC3)c(F)cc21
InChIInChI=1S/C21H23Cl2FN4/c1-28-19-11-17(24)14(12-25-9-3-4-13-7-8-13)10-18(19)26-21(28)27-20-15(22)5-2-6-16(20)23/h2,5-6,10-11,13,25H,3-4,7-9,12H2,1H3,(H,26,27)
InChIKeyWPFAAFXPGJEUGC-UHFFFAOYSA-N
XLogP6.04
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dichloroanilino)-N-(4-ethylcyclohexyl)-6-fluoro-1-methylbenzimidazole-5-carboxamide
CID 58562120
N-(6-chloro-2-fluoro-3-methylphenyl)-5-[[(4,4-dimethylcyclohexyl)amino]methyl]-6-fluoro-1-methylbenzimidazol-2-amine
CID 90916518
2-(2,6-dichloroanilino)-6-fluoro-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 45137757
N-[(2-chloro-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine
CID 115732538
N-(2,6-dichlorophenyl)-1-methyl-5-[[(4-methylcyclohexyl)amino]methyl]benzimidazol-2-amine
CID 91514130
3-cyclopropyl-N-[(1-methylbenzimidazol-2-yl)methyl]propan-1-amine
CID 115639506
2-(2-chloro-6-fluoroanilino)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]imidazo[4,5-c]pyridine-6-carboxamide
CID 45137819
2-(2,6-dichloroanilino)-6-fluoro-N-hexan-2-yl-1-methylbenzimidazole-5-carboxamide
CID 76831069
N-cyclohexyl-2-(2,6-dichloroanilino)-3-methylimidazo[4,5-c]pyridine-6-carboxamide
CID 45138122
5-chloro-N-[2,6-dichloro-3-[[(3-fluorocyclobutyl)methylamino]methyl]phenyl]-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-amine
CID 123607101
2-chloro-6-[(3-cyclopentylpropylamino)methyl]phenol
CID 114136728
2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-N-(3,3-difluorocyclobutyl)-6-fluoro-1-methylbenzimidazole-5-carboxamide
CID 56840615

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyclopropylpropylamino)methyl]-N-(2,6-dichlorophenyl)-6-fluoro-1-methylbenzimidazol-2-amine?
The IUPAC name of 5-[(3-cyclopropylpropylamino)methyl]-N-(2,6-dichlorophenyl)-6-fluoro-1-methylbenzimidazol-2-amine (CID 91273545) is 5-[(3-cyclopropylpropylamino)methyl]-N-(2,6-dichlorophenyl)-6-fluoro-1-methylbenzimidazol-2-amine.
What is the SMILES notation for 5-[(3-cyclopropylpropylamino)methyl]-N-(2,6-dichlorophenyl)-6-fluoro-1-methylbenzimidazol-2-amine?
The canonical SMILES for 5-[(3-cyclopropylpropylamino)methyl]-N-(2,6-dichlorophenyl)-6-fluoro-1-methylbenzimidazol-2-amine is Cn1c(Nc2c(Cl)cccc2Cl)nc2cc(CNCCCC3CC3)c(F)cc21.
What is the InChIKey of 5-[(3-cyclopropylpropylamino)methyl]-N-(2,6-dichlorophenyl)-6-fluoro-1-methylbenzimidazol-2-amine?
The InChIKey is WPFAAFXPGJEUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2FN4/c1-28-19-11-17(24)14(12-25-9-3-4-13-7-8-13)10-18(19)26-21(28)27-20-15(22)5-2-6-16(20)23/h2,5-6,10-11,13,25H,3-4,7-9,12H2,1H3,(H,26,27).
What are the key properties of 5-[(3-cyclopropylpropylamino)methyl]-N-(2,6-dichlorophenyl)-6-fluoro-1-methylbenzimidazol-2-amine?
5-[(3-cyclopropylpropylamino)methyl]-N-(2,6-dichlorophenyl)-6-fluoro-1-methylbenzimidazol-2-amine has a molecular weight of 421.35 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyclopropylpropylamino)methyl]-N-(2,6-dichlorophenyl)-6-fluoro-1-methylbenzimidazol-2-amine is sourced from PubChem (CID 91273545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).