N'-(3-chloro-4-fluorophenyl)-2-[3-(dimethylamino)propyl]-6,7-difluoro-3H-benzimidazole-4-carboximidamide

C19H19ClF3N5 — CID 139514088

IUPACN'-(3-chloro-4-fluorophenyl)-2-[3-(dimethylamino)propyl]-6,7-difluoro-3H-benzimidazole-4-carboximidamide
SMILESCN(C)CCCc1nc2c(F)c(F)cc(/C(N)=N/c3ccc(F)c(Cl)c3)c2[nH]1
InChIInChI=1S/C19H19ClF3N5/c1-28(2)7-3-4-15-26-17-11(9-14(22)16(23)18(17)27-15)19(24)25-10-5-6-13(21)12(20)8-10/h5-6,8-9H,3-4,7H2,1-2H3,(H2,24,25)(H,26,27)
InChIKeyHWSMNOLIGSUCBK-UHFFFAOYSA-N
MW409.84 g/mol
LogP4.16
Rot. Bonds6

About N'-(3-chloro-4-fluorophenyl)-2-[3-(dimethylamino)propyl]-6,7-difluoro-3H-benzimidazole-4-carboximidamide

N'-(3-chloro-4-fluorophenyl)-2-[3-(dimethylamino)propyl]-6,7-difluoro-3H-benzimidazole-4-carboximidamide (PubChem CID 139514088) has the molecular formula C19H19ClF3N5 and a molecular weight of 409.84 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-2-[3-(dimethylamino)propyl]-6,7-difluoro-3H-benzimidazole-4-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-2-[3-(dimethylamino)propyl]-6,7-difluoro-3H-benzimidazole-4-carboximidamide
PubChem CID139514088
Molecular FormulaC19H19ClF3N5
Molecular Weight409.84 g/mol
Exact Mass409.13
IUPAC NameN'-(3-chloro-4-fluorophenyl)-2-[3-(dimethylamino)propyl]-6,7-difluoro-3H-benzimidazole-4-carboximidamide
SMILESCN(C)CCCc1nc2c(F)c(F)cc(/C(N)=N/c3ccc(F)c(Cl)c3)c2[nH]1
InChIInChI=1S/C19H19ClF3N5/c1-28(2)7-3-4-15-26-17-11(9-14(22)16(23)18(17)27-15)19(24)25-10-5-6-13(21)12(20)8-10/h5-6,8-9H,3-4,7H2,1-2H3,(H2,24,25)(H,26,27)
InChIKeyHWSMNOLIGSUCBK-UHFFFAOYSA-N
XLogP4.16
TPSA70.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.84
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamic acid
CID 139503026
2-[2-(dimethylamino)ethyl]-6,7-difluoro-3H-benzimidazole-4-carboxamide
CID 122704524
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-4-carboximidamide
CID 122687206
tert-butyl N-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamate
CID 122696149
N'-(3-chloro-4-fluorophenyl)-2-[(cyclopropylmethylamino)methyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122686765
N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122704298
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-(1H-imidazol-2-ylmethylamino)-3H-benzimidazole-4-carboximidamide
CID 122686988
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(2-methylsulfonylethylamino)-3H-benzimidazole-4-carboximidamide
CID 122686919
N'-(3-chloro-4-fluorophenyl)-2-[2-(diethylamino)ethyl]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097610
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[[3-methoxypropyl(methyl)amino]methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097760
N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-[(2-methylpyrazol-3-yl)methylamino]-3H-benzimidazole-4-carboximidamide
CID 122686905

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-2-[3-(dimethylamino)propyl]-6,7-difluoro-3H-benzimidazole-4-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-2-[3-(dimethylamino)propyl]-6,7-difluoro-3H-benzimidazole-4-carboximidamide (CID 139514088) is N'-(3-chloro-4-fluorophenyl)-2-[3-(dimethylamino)propyl]-6,7-difluoro-3H-benzimidazole-4-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-2-[3-(dimethylamino)propyl]-6,7-difluoro-3H-benzimidazole-4-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-2-[3-(dimethylamino)propyl]-6,7-difluoro-3H-benzimidazole-4-carboximidamide is CN(C)CCCc1nc2c(F)c(F)cc(/C(N)=N/c3ccc(F)c(Cl)c3)c2[nH]1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-2-[3-(dimethylamino)propyl]-6,7-difluoro-3H-benzimidazole-4-carboximidamide?
The InChIKey is HWSMNOLIGSUCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N5/c1-28(2)7-3-4-15-26-17-11(9-14(22)16(23)18(17)27-15)19(24)25-10-5-6-13(21)12(20)8-10/h5-6,8-9H,3-4,7H2,1-2H3,(H2,24,25)(H,26,27).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-2-[3-(dimethylamino)propyl]-6,7-difluoro-3H-benzimidazole-4-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-2-[3-(dimethylamino)propyl]-6,7-difluoro-3H-benzimidazole-4-carboximidamide has a molecular weight of 409.84 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-2-[3-(dimethylamino)propyl]-6,7-difluoro-3H-benzimidazole-4-carboximidamide is sourced from PubChem (CID 139514088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).