N-(3-chloro-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6-fluoro-N-hydroxy-1H-benzimidazole-4-carboximidamide

C18H19ClF2N6O — CID 122704516

IUPACN-(3-chloro-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6-fluoro-N-hydroxy-1H-benzimidazole-4-carboximidamide
SMILES[H]/N=C(/c1cc(F)cc2[nH]c(NCCN(C)C)nc12)N(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H19ClF2N6O/c1-26(2)6-5-23-18-24-15-8-10(20)7-12(16(15)25-18)17(22)27(28)11-3-4-14(21)13(19)9-11/h3-4,7-9,22,28H,5-6H2,1-2H3,(H2,23,24,25)/b22-17-
InChIKeyZRFUHJUYDPTZIP-XLNRJJMWSA-N
MW408.84 g/mol
LogP3.69
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6-fluoro-N-hydroxy-1H-benzimidazole-4-carboximidamide

N-(3-chloro-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6-fluoro-N-hydroxy-1H-benzimidazole-4-carboximidamide (PubChem CID 122704516) has the molecular formula C18H19ClF2N6O and a molecular weight of 408.84 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6-fluoro-N-hydroxy-1H-benzimidazole-4-carboximidamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6-fluoro-N-hydroxy-1H-benzimidazole-4-carboximidamide
PubChem CID122704516
Molecular FormulaC18H19ClF2N6O
Molecular Weight408.84 g/mol
Exact Mass408.13
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6-fluoro-N-hydroxy-1H-benzimidazole-4-carboximidamide
SMILES[H]/N=C(/c1cc(F)cc2[nH]c(NCCN(C)C)nc12)N(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H19ClF2N6O/c1-26(2)6-5-23-18-24-15-8-10(20)7-12(16(15)25-18)17(22)27(28)11-3-4-14(21)13(19)9-11/h3-4,7-9,22,28H,5-6H2,1-2H3,(H2,23,24,25)/b22-17-
InChIKeyZRFUHJUYDPTZIP-XLNRJJMWSA-N
XLogP3.69
TPSA91.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 53.69
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)-7-fluoro-N-hydroxy-2-(2-pyrrolidin-1-ylethylamino)-3H-benzimidazole-4-carboximidamide
CID 122704255
N-(3-bromophenyl)-2-[2-(dimethylamino)ethylamino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122704557
3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]propanamide
CID 122704271
2-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]ethylcarbamic acid
CID 122704456
N-(3-chloro-4-fluorophenyl)-2-[(dimethylamino)methyl]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122704411
N-(3-chloro-4-fluorophenyl)-2-[3-[cyclopropyl(methyl)amino]propylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704611
2-[(2-aminophenyl)methylamino]-N-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122704506
3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]propylcarbamic acid
CID 122704237
N-(3-chloro-4-fluorophenyl)-2-[[(1S,3S)-3-(dimethylamino)cyclohexyl]amino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 140863093
N-(3-chloro-4-fluorophenyl)-2-[[(1S,3R)-3-(dimethylamino)cyclohexyl]amino]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 154501215
N-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-(2-pyrrolidin-1-ylethylamino)-3H-benzimidazole-4-carboximidamide
CID 122704382
N-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(1H-imidazol-5-ylmethylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704350

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6-fluoro-N-hydroxy-1H-benzimidazole-4-carboximidamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6-fluoro-N-hydroxy-1H-benzimidazole-4-carboximidamide (CID 122704516) is N-(3-chloro-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6-fluoro-N-hydroxy-1H-benzimidazole-4-carboximidamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6-fluoro-N-hydroxy-1H-benzimidazole-4-carboximidamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6-fluoro-N-hydroxy-1H-benzimidazole-4-carboximidamide is [H]/N=C(/c1cc(F)cc2[nH]c(NCCN(C)C)nc12)N(O)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6-fluoro-N-hydroxy-1H-benzimidazole-4-carboximidamide?
The InChIKey is ZRFUHJUYDPTZIP-XLNRJJMWSA-N. The full InChI is InChI=1S/C18H19ClF2N6O/c1-26(2)6-5-23-18-24-15-8-10(20)7-12(16(15)25-18)17(22)27(28)11-3-4-14(21)13(19)9-11/h3-4,7-9,22,28H,5-6H2,1-2H3,(H2,23,24,25)/b22-17-.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6-fluoro-N-hydroxy-1H-benzimidazole-4-carboximidamide?
N-(3-chloro-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6-fluoro-N-hydroxy-1H-benzimidazole-4-carboximidamide has a molecular weight of 408.84 g/mol, XLogP of 3.69, 6 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-[2-(dimethylamino)ethylamino]-6-fluoro-N-hydroxy-1H-benzimidazole-4-carboximidamide is sourced from PubChem (CID 122704516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).