N'-(3-chloro-4-fluorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide

C21H25ClF2N6O — CID 122687580

IUPACN'-(3-chloro-4-fluorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
SMILESCN(C)CC(C)(C)CNc1nc2c(F)ccc(/C(=N/c3ccc(F)c(Cl)c3)NO)c2[nH]1
InChIInChI=1S/C21H25ClF2N6O/c1-21(2,11-30(3)4)10-25-20-27-17-13(6-8-16(24)18(17)28-20)19(29-31)26-12-5-7-15(23)14(22)9-12/h5-9,31H,10-11H2,1-4H3,(H,26,29)(H2,25,27,28)
InChIKeyWUIAYBYERYXPLJ-UHFFFAOYSA-N
MW450.92 g/mol
LogP4.55
Rot. Bonds7

About N'-(3-chloro-4-fluorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide

N'-(3-chloro-4-fluorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide (PubChem CID 122687580) has the molecular formula C21H25ClF2N6O and a molecular weight of 450.92 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
PubChem CID122687580
Molecular FormulaC21H25ClF2N6O
Molecular Weight450.92 g/mol
Exact Mass450.17
IUPAC NameN'-(3-chloro-4-fluorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
SMILESCN(C)CC(C)(C)CNc1nc2c(F)ccc(/C(=N/c3ccc(F)c(Cl)c3)NO)c2[nH]1
InChIInChI=1S/C21H25ClF2N6O/c1-21(2,11-30(3)4)10-25-20-27-17-13(6-8-16(24)18(17)28-20)19(29-31)26-12-5-7-15(23)14(22)9-12/h5-9,31H,10-11H2,1-4H3,(H,26,29)(H2,25,27,28)
InChIKeyWUIAYBYERYXPLJ-UHFFFAOYSA-N
XLogP4.55
TPSA88.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3-chloro-4-fluorophenyl)-2-[[1-(dimethylamino)cyclopentyl]methylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122687111
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-methylsulfonylethylamino)-3H-benzimidazole-4-carboximidamide
CID 122686919
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[(2-methylpyrazol-3-yl)methylamino]-3H-benzimidazole-4-carboximidamide
CID 122686905
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-4-carboximidamide
CID 122687206
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(1H-imidazol-2-ylmethylamino)-3H-benzimidazole-4-carboximidamide
CID 122686988
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(2-methoxyethoxy)ethylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097874
methyl N-[2-[[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]ethyl]carbamate
CID 137146059
N'-(3-chloro-4-fluorophenyl)-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122687715
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(morpholin-3-ylmethylamino)-3H-benzimidazole-4-carboximidamide
CID 122687360
tert-butyl-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamic acid
CID 139503026
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(1-methylpiperidin-2-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097644
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-methyl-2,5-dihydro-1,2,4-oxadiazol-5-yl)methylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 139514092

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide (CID 122687580) is N'-(3-chloro-4-fluorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide is CN(C)CC(C)(C)CNc1nc2c(F)ccc(/C(=N/c3ccc(F)c(Cl)c3)NO)c2[nH]1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
The InChIKey is WUIAYBYERYXPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF2N6O/c1-21(2,11-30(3)4)10-25-20-27-17-13(6-8-16(24)18(17)28-20)19(29-31)26-12-5-7-15(23)14(22)9-12/h5-9,31H,10-11H2,1-4H3,(H,26,29)(H2,25,27,28).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide has a molecular weight of 450.92 g/mol, XLogP of 4.55, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide is sourced from PubChem (CID 122687580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).