6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazol-4-amine;6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N,4-N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazole-4,6-diamine

C56H56BrN7O6 — CID 162020822

IUPAC6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazol-4-amine;6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N,4-N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazole-4,6-diamine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(Br)cc3c2ncn3C)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(Nc3ccc4c(c3)OCCO4)cc3c2ncn3C)cc1
InChIInChI=1S/C32H32N4O4.C24H24BrN3O2/c1-35-21-33-32-28(35)16-25(34-24-8-13-30-31(18-24)40-15-14-39-30)17-29(32)36(19-22-4-9-26(37-2)10-5-22)20-23-6-11-27(38-3)12-7-23;1-27-16-26-24-22(27)12-19(25)13-23(24)28(14-17-4-8-20(29-2)9-5-17)15-18-6-10-21(30-3)11-7-18/h4-13,16-18,21,34H,14-15,19-20H2,1-3H3;4-13,16H,14-15H2,1-3H3
InChIKeyYUSKYHZYRDIIFP-UHFFFAOYSA-N
MW1003.01 g/mol
LogP11.87
Rot. Bonds16

About 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazol-4-amine;6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N,4-N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazole-4,6-diamine

6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazol-4-amine;6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N,4-N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazole-4,6-diamine (PubChem CID 162020822) has the molecular formula C56H56BrN7O6 and a molecular weight of 1003.01 g/mol. Its IUPAC name is 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazol-4-amine;6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N,4-N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazole-4,6-diamine.

Molecular Properties

Compound Name6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazol-4-amine;6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N,4-N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazole-4,6-diamine
PubChem CID162020822
Molecular FormulaC56H56BrN7O6
Molecular Weight1003.01 g/mol
Exact Mass1001.35
IUPAC Name6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazol-4-amine;6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N,4-N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazole-4,6-diamine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(Br)cc3c2ncn3C)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(Nc3ccc4c(c3)OCCO4)cc3c2ncn3C)cc1
InChIInChI=1S/C32H32N4O4.C24H24BrN3O2/c1-35-21-33-32-28(35)16-25(34-24-8-13-30-31(18-24)40-15-14-39-30)17-29(32)36(19-22-4-9-26(37-2)10-5-22)20-23-6-11-27(38-3)12-7-23;1-27-16-26-24-22(27)12-19(25)13-23(24)28(14-17-4-8-20(29-2)9-5-17)15-18-6-10-21(30-3)11-7-18/h4-13,16-18,21,34H,14-15,19-20H2,1-3H3;4-13,16H,14-15H2,1-3H3
InChIKeyYUSKYHZYRDIIFP-UHFFFAOYSA-N
XLogP11.87
TPSA109.53 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.01
LogP ≤ 511.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazol-4-amine;6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N,4-N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazole-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazol-4-amine;6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N,4-N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazole-4,6-diamine?
The IUPAC name of 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazol-4-amine;6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N,4-N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazole-4,6-diamine (CID 162020822) is 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazol-4-amine;6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N,4-N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazole-4,6-diamine.
What is the SMILES notation for 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazol-4-amine;6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N,4-N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazole-4,6-diamine?
The canonical SMILES for 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazol-4-amine;6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N,4-N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazole-4,6-diamine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(Br)cc3c2ncn3C)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(Nc3ccc4c(c3)OCCO4)cc3c2ncn3C)cc1.
What is the InChIKey of 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazol-4-amine;6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N,4-N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazole-4,6-diamine?
The InChIKey is YUSKYHZYRDIIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O4.C24H24BrN3O2/c1-35-21-33-32-28(35)16-25(34-24-8-13-30-31(18-24)40-15-14-39-30)17-29(32)36(19-22-4-9-26(37-2)10-5-22)20-23-6-11-27(38-3)12-7-23;1-27-16-26-24-22(27)12-19(25)13-23(24)28(14-17-4-8-20(29-2)9-5-17)15-18-6-10-21(30-3)11-7-18/h4-13,16-18,21,34H,14-15,19-20H2,1-3H3;4-13,16H,14-15H2,1-3H3.
What are the key properties of 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazol-4-amine;6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N,4-N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazole-4,6-diamine?
6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazol-4-amine;6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N,4-N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazole-4,6-diamine has a molecular weight of 1003.01 g/mol, XLogP of 11.87, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazol-4-amine;6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N,4-N-bis[(4-methoxyphenyl)methyl]-1-methylbenzimidazole-4,6-diamine is sourced from PubChem (CID 162020822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).