N-(3-chloro-4-fluorophenyl)-2-[(dimethylamino)methyl]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide

C17H16ClF2N5O — CID 122704411

IUPACN-(3-chloro-4-fluorophenyl)-2-[(dimethylamino)methyl]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
SMILES[H]/N=C(/c1ccc(F)c2nc(CN(C)C)[nH]c12)N(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H16ClF2N5O/c1-24(2)8-14-22-15-10(4-6-13(20)16(15)23-14)17(21)25(26)9-3-5-12(19)11(18)7-9/h3-7,21,26H,8H2,1-2H3,(H,22,23)/b21-17-
InChIKeyRDXGHOIRKMHHBO-FXBPSFAMSA-N
MW379.80 g/mol
LogP3.78
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-[(dimethylamino)methyl]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide

N-(3-chloro-4-fluorophenyl)-2-[(dimethylamino)methyl]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide (PubChem CID 122704411) has the molecular formula C17H16ClF2N5O and a molecular weight of 379.80 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[(dimethylamino)methyl]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[(dimethylamino)methyl]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
PubChem CID122704411
Molecular FormulaC17H16ClF2N5O
Molecular Weight379.80 g/mol
Exact Mass379.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[(dimethylamino)methyl]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
SMILES[H]/N=C(/c1ccc(F)c2nc(CN(C)C)[nH]c12)N(O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H16ClF2N5O/c1-24(2)8-14-22-15-10(4-6-13(20)16(15)23-14)17(21)25(26)9-3-5-12(19)11(18)7-9/h3-7,21,26H,8H2,1-2H3,(H,22,23)/b21-17-
InChIKeyRDXGHOIRKMHHBO-FXBPSFAMSA-N
XLogP3.78
TPSA79.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122704298
N-(3-chloro-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6-fluoro-N-hydroxy-1H-benzimidazole-4-carboximidamide
CID 122704516
N-(3-chloro-4-fluorophenyl)-N-hydroxy-2-(pyrrolidin-1-ylmethyl)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 139503041
N-(3-bromophenyl)-2-[2-(dimethylamino)ethylamino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122704557
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-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(sulfamoylamino)ethyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704432
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
[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamic acid
CID 122704305
2-[(2-aminophenyl)methylamino]-N-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122704506

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(dimethylamino)methyl]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[(dimethylamino)methyl]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide (CID 122704411) is N-(3-chloro-4-fluorophenyl)-2-[(dimethylamino)methyl]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[(dimethylamino)methyl]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[(dimethylamino)methyl]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide is [H]/N=C(/c1ccc(F)c2nc(CN(C)C)[nH]c12)N(O)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[(dimethylamino)methyl]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
The InChIKey is RDXGHOIRKMHHBO-FXBPSFAMSA-N. The full InChI is InChI=1S/C17H16ClF2N5O/c1-24(2)8-14-22-15-10(4-6-13(20)16(15)23-14)17(21)25(26)9-3-5-12(19)11(18)7-9/h3-7,21,26H,8H2,1-2H3,(H,22,23)/b21-17-.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[(dimethylamino)methyl]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
N-(3-chloro-4-fluorophenyl)-2-[(dimethylamino)methyl]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide has a molecular weight of 379.80 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[(dimethylamino)methyl]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide is sourced from PubChem (CID 122704411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).