N-(3-bromophenyl)-2-[2-(dimethylamino)ethylamino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide

C18H20BrFN6O — CID 122704557

IUPACN-(3-bromophenyl)-2-[2-(dimethylamino)ethylamino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
SMILES[H]/N=C(/c1ccc(F)c2nc(NCCN(C)C)[nH]c12)N(O)c1cccc(Br)c1
InChIInChI=1S/C18H20BrFN6O/c1-25(2)9-8-22-18-23-15-13(6-7-14(20)16(15)24-18)17(21)26(27)12-5-3-4-11(19)10-12/h3-7,10,21,27H,8-9H2,1-2H3,(H2,22,23,24)/b21-17-
InChIKeyIQHKSAREFQVNJV-FXBPSFAMSA-N
MW435.30 g/mol
LogP3.66
Rot. Bonds6

About N-(3-bromophenyl)-2-[2-(dimethylamino)ethylamino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide

N-(3-bromophenyl)-2-[2-(dimethylamino)ethylamino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide (PubChem CID 122704557) has the molecular formula C18H20BrFN6O and a molecular weight of 435.30 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[2-(dimethylamino)ethylamino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[2-(dimethylamino)ethylamino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
PubChem CID122704557
Molecular FormulaC18H20BrFN6O
Molecular Weight435.30 g/mol
Exact Mass434.09
IUPAC NameN-(3-bromophenyl)-2-[2-(dimethylamino)ethylamino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
SMILES[H]/N=C(/c1ccc(F)c2nc(NCCN(C)C)[nH]c12)N(O)c1cccc(Br)c1
InChIInChI=1S/C18H20BrFN6O/c1-25(2)9-8-22-18-23-15-13(6-7-14(20)16(15)24-18)17(21)26(27)12-5-3-4-11(19)10-12/h3-7,10,21,27H,8-9H2,1-2H3,(H2,22,23,24)/b21-17-
InChIKeyIQHKSAREFQVNJV-FXBPSFAMSA-N
XLogP3.66
TPSA91.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 53.66
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-[2-(dimethylamino)ethylamino]-6-fluoro-N-hydroxy-1H-benzimidazole-4-carboximidamide
CID 122704516
N-(3-chloro-4-fluorophenyl)-7-fluoro-N-hydroxy-2-(2-pyrrolidin-1-ylethylamino)-3H-benzimidazole-4-carboximidamide
CID 122704255
N-(3-bromophenyl)-N-hydroxy-2-(2-methylsulfonylethylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704591
N-(3-chloro-4-fluorophenyl)-2-[(dimethylamino)methyl]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122704411
N-(3-bromophenyl)-N-hydroxy-2-(methylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704520
3-[[7-[N-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]amino]propanamide
CID 122704271
N-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]-6,7-difluoro-3H-benzimidazole-4-carboxamide
CID 122686699
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-[3-[cyclopropyl(methyl)amino]propylamino]-N-hydroxy-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704611
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)-N-hydroxy-2-(1H-imidazol-5-ylmethylamino)-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 122704350
N-(5-bromo-2-fluorophenyl)-N',N'-dimethylethane-1,2-diamine
CID 43555732

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[2-(dimethylamino)ethylamino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
The IUPAC name of N-(3-bromophenyl)-2-[2-(dimethylamino)ethylamino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide (CID 122704557) is N-(3-bromophenyl)-2-[2-(dimethylamino)ethylamino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[2-(dimethylamino)ethylamino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
The canonical SMILES for N-(3-bromophenyl)-2-[2-(dimethylamino)ethylamino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide is [H]/N=C(/c1ccc(F)c2nc(NCCN(C)C)[nH]c12)N(O)c1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-2-[2-(dimethylamino)ethylamino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
The InChIKey is IQHKSAREFQVNJV-FXBPSFAMSA-N. The full InChI is InChI=1S/C18H20BrFN6O/c1-25(2)9-8-22-18-23-15-13(6-7-14(20)16(15)24-18)17(21)26(27)12-5-3-4-11(19)10-12/h3-7,10,21,27H,8-9H2,1-2H3,(H2,22,23,24)/b21-17-.
What are the key properties of N-(3-bromophenyl)-2-[2-(dimethylamino)ethylamino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide?
N-(3-bromophenyl)-2-[2-(dimethylamino)ethylamino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide has a molecular weight of 435.30 g/mol, XLogP of 3.66, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[2-(dimethylamino)ethylamino]-7-fluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide is sourced from PubChem (CID 122704557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).