6-bromo-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine;methyl 4-[6-bromo-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzoate

C35H40Br2N6O4 — CID 159168405

IUPAC6-bromo-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine;methyl 4-[6-bromo-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzoate
SMILESBrc1cc(NCC2CCOCC2)c2nc[nH]c2c1.COC(=O)c1ccc(-n2cnc3c(NCC4CCOCC4)cc(Br)cc32)cc1C
InChIInChI=1S/C22H24BrN3O3.C13H16BrN3O/c1-14-9-17(3-4-18(14)22(27)28-2)26-13-25-21-19(10-16(23)11-20(21)26)24-12-15-5-7-29-8-6-15;14-10-5-11(13-12(6-10)16-8-17-13)15-7-9-1-3-18-4-2-9/h3-4,9-11,13,15,24H,5-8,12H2,1-2H3;5-6,8-9,15H,1-4,7H2,(H,16,17)
InChIKeyKLJGHTSFLAWVPR-UHFFFAOYSA-N
MW768.55 g/mol
LogP7.89
Rot. Bonds8

About 6-bromo-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine;methyl 4-[6-bromo-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzoate

6-bromo-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine;methyl 4-[6-bromo-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzoate (PubChem CID 159168405) has the molecular formula C35H40Br2N6O4 and a molecular weight of 768.55 g/mol. Its IUPAC name is 6-bromo-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine;methyl 4-[6-bromo-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzoate.

Molecular Properties

Compound Name6-bromo-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine;methyl 4-[6-bromo-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzoate
PubChem CID159168405
Molecular FormulaC35H40Br2N6O4
Molecular Weight768.55 g/mol
Exact Mass766.15
IUPAC Name6-bromo-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine;methyl 4-[6-bromo-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzoate
SMILESBrc1cc(NCC2CCOCC2)c2nc[nH]c2c1.COC(=O)c1ccc(-n2cnc3c(NCC4CCOCC4)cc(Br)cc32)cc1C
InChIInChI=1S/C22H24BrN3O3.C13H16BrN3O/c1-14-9-17(3-4-18(14)22(27)28-2)26-13-25-21-19(10-16(23)11-20(21)26)24-12-15-5-7-29-8-6-15;14-10-5-11(13-12(6-10)16-8-17-13)15-7-9-1-3-18-4-2-9/h3-4,9-11,13,15,24H,5-8,12H2,1-2H3;5-6,8-9,15H,1-4,7H2,(H,16,17)
InChIKeyKLJGHTSFLAWVPR-UHFFFAOYSA-N
XLogP7.89
TPSA115.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.55
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-bromo-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine;methyl 4-[6-bromo-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzoate with MolForge

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Related Compounds

N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 66562279
N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 66562790
1-[4-[6-(4-methoxy-2-methylsulfanylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one
CID 159955768
1-[4-[6-(4-methoxy-3-methylsulfanylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one
CID 159303837
methyl 4-[6-bromo-8-(oxan-4-ylmethylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
CID 70818314
6-(2-fluoro-4-methoxyphenoxy)-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine
CID 141350878
N-cyclopropyl-4-[2-(4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide
CID 175036465
methyl 2-methyl-4-morpholin-4-ylbenzoate
CID 90024135
methyl 5-chloro-2-methyl-3-(oxan-4-ylmethylamino)benzoate
CID 70873982
N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide
CID 175038470
1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one
CID 158556879
methyl 2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid
CID 157141868

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine;methyl 4-[6-bromo-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzoate?
The IUPAC name of 6-bromo-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine;methyl 4-[6-bromo-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzoate (CID 159168405) is 6-bromo-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine;methyl 4-[6-bromo-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzoate.
What is the SMILES notation for 6-bromo-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine;methyl 4-[6-bromo-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzoate?
The canonical SMILES for 6-bromo-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine;methyl 4-[6-bromo-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzoate is Brc1cc(NCC2CCOCC2)c2nc[nH]c2c1.COC(=O)c1ccc(-n2cnc3c(NCC4CCOCC4)cc(Br)cc32)cc1C.
What is the InChIKey of 6-bromo-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine;methyl 4-[6-bromo-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzoate?
The InChIKey is KLJGHTSFLAWVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3.C13H16BrN3O/c1-14-9-17(3-4-18(14)22(27)28-2)26-13-25-21-19(10-16(23)11-20(21)26)24-12-15-5-7-29-8-6-15;14-10-5-11(13-12(6-10)16-8-17-13)15-7-9-1-3-18-4-2-9/h3-4,9-11,13,15,24H,5-8,12H2,1-2H3;5-6,8-9,15H,1-4,7H2,(H,16,17).
What are the key properties of 6-bromo-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine;methyl 4-[6-bromo-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzoate?
6-bromo-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine;methyl 4-[6-bromo-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzoate has a molecular weight of 768.55 g/mol, XLogP of 7.89, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine;methyl 4-[6-bromo-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzoate is sourced from PubChem (CID 159168405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).