2-N-(4-bromo-2-methoxy-6-methylphenyl)-4-N,4-N-bis(2-methoxyethyl)-3-methylbenzimidazole-2,4-diamine

C22H29BrN4O3 — CID 11271502

IUPAC2-N-(4-bromo-2-methoxy-6-methylphenyl)-4-N,4-N-bis(2-methoxyethyl)-3-methylbenzimidazole-2,4-diamine
SMILESCOCCN(CCOC)c1cccc2nc(Nc3c(C)cc(Br)cc3OC)n(C)c12
InChIInChI=1S/C22H29BrN4O3/c1-15-13-16(23)14-19(30-5)20(15)25-22-24-17-7-6-8-18(21(17)26(22)2)27(9-11-28-3)10-12-29-4/h6-8,13-14H,9-12H2,1-5H3,(H,24,25)
InChIKeyIFFPPXAKZBGXQY-UHFFFAOYSA-N
MW477.40 g/mol
LogP4.50
Rot. Bonds10

About 2-N-(4-bromo-2-methoxy-6-methylphenyl)-4-N,4-N-bis(2-methoxyethyl)-3-methylbenzimidazole-2,4-diamine

2-N-(4-bromo-2-methoxy-6-methylphenyl)-4-N,4-N-bis(2-methoxyethyl)-3-methylbenzimidazole-2,4-diamine (PubChem CID 11271502) has the molecular formula C22H29BrN4O3 and a molecular weight of 477.40 g/mol. Its IUPAC name is 2-N-(4-bromo-2-methoxy-6-methylphenyl)-4-N,4-N-bis(2-methoxyethyl)-3-methylbenzimidazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-2-methoxy-6-methylphenyl)-4-N,4-N-bis(2-methoxyethyl)-3-methylbenzimidazole-2,4-diamine
PubChem CID11271502
Molecular FormulaC22H29BrN4O3
Molecular Weight477.40 g/mol
Exact Mass476.14
IUPAC Name2-N-(4-bromo-2-methoxy-6-methylphenyl)-4-N,4-N-bis(2-methoxyethyl)-3-methylbenzimidazole-2,4-diamine
SMILESCOCCN(CCOC)c1cccc2nc(Nc3c(C)cc(Br)cc3OC)n(C)c12
InChIInChI=1S/C22H29BrN4O3/c1-15-13-16(23)14-19(30-5)20(15)25-22-24-17-7-6-8-18(21(17)26(22)2)27(9-11-28-3)10-12-29-4/h6-8,13-14H,9-12H2,1-5H3,(H,24,25)
InChIKeyIFFPPXAKZBGXQY-UHFFFAOYSA-N
XLogP4.50
TPSA60.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-2-methoxy-6-methylphenyl)-4-N,4-N-bis(2-methoxyethyl)-3-methylbenzimidazole-2,4-diamine?
The IUPAC name of 2-N-(4-bromo-2-methoxy-6-methylphenyl)-4-N,4-N-bis(2-methoxyethyl)-3-methylbenzimidazole-2,4-diamine (CID 11271502) is 2-N-(4-bromo-2-methoxy-6-methylphenyl)-4-N,4-N-bis(2-methoxyethyl)-3-methylbenzimidazole-2,4-diamine.
What is the SMILES notation for 2-N-(4-bromo-2-methoxy-6-methylphenyl)-4-N,4-N-bis(2-methoxyethyl)-3-methylbenzimidazole-2,4-diamine?
The canonical SMILES for 2-N-(4-bromo-2-methoxy-6-methylphenyl)-4-N,4-N-bis(2-methoxyethyl)-3-methylbenzimidazole-2,4-diamine is COCCN(CCOC)c1cccc2nc(Nc3c(C)cc(Br)cc3OC)n(C)c12.
What is the InChIKey of 2-N-(4-bromo-2-methoxy-6-methylphenyl)-4-N,4-N-bis(2-methoxyethyl)-3-methylbenzimidazole-2,4-diamine?
The InChIKey is IFFPPXAKZBGXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN4O3/c1-15-13-16(23)14-19(30-5)20(15)25-22-24-17-7-6-8-18(21(17)26(22)2)27(9-11-28-3)10-12-29-4/h6-8,13-14H,9-12H2,1-5H3,(H,24,25).
What are the key properties of 2-N-(4-bromo-2-methoxy-6-methylphenyl)-4-N,4-N-bis(2-methoxyethyl)-3-methylbenzimidazole-2,4-diamine?
2-N-(4-bromo-2-methoxy-6-methylphenyl)-4-N,4-N-bis(2-methoxyethyl)-3-methylbenzimidazole-2,4-diamine has a molecular weight of 477.40 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromo-2-methoxy-6-methylphenyl)-4-N,4-N-bis(2-methoxyethyl)-3-methylbenzimidazole-2,4-diamine is sourced from PubChem (CID 11271502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).