1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine

C27H27N5O3 — CID 91801232

IUPAC1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine
SMILESCOc1ccc(COc2ccc(Cn3c(N)nc4cc(-c5cnn(C)c5)ccc43)cc2OC)cc1
InChIInChI=1S/C27H27N5O3/c1-31-16-21(14-29-31)20-7-10-24-23(13-20)30-27(28)32(24)15-19-6-11-25(26(12-19)34-3)35-17-18-4-8-22(33-2)9-5-18/h4-14,16H,15,17H2,1-3H3,(H2,28,30)
InChIKeyCXVBPWYIUWZVJO-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.66
Rot. Bonds8

About 1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine

1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine (PubChem CID 91801232) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine.

Molecular Properties

Compound Name1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine
PubChem CID91801232
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine
SMILESCOc1ccc(COc2ccc(Cn3c(N)nc4cc(-c5cnn(C)c5)ccc43)cc2OC)cc1
InChIInChI=1S/C27H27N5O3/c1-31-16-21(14-29-31)20-7-10-24-23(13-20)30-27(28)32(24)15-19-6-11-25(26(12-19)34-3)35-17-18-4-8-22(33-2)9-5-18/h4-14,16H,15,17H2,1-3H3,(H2,28,30)
InChIKeyCXVBPWYIUWZVJO-UHFFFAOYSA-N
XLogP4.66
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine?
The IUPAC name of 1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine (CID 91801232) is 1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine.
What is the SMILES notation for 1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine?
The canonical SMILES for 1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine is COc1ccc(COc2ccc(Cn3c(N)nc4cc(-c5cnn(C)c5)ccc43)cc2OC)cc1.
What is the InChIKey of 1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine?
The InChIKey is CXVBPWYIUWZVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-31-16-21(14-29-31)20-7-10-24-23(13-20)30-27(28)32(24)15-19-6-11-25(26(12-19)34-3)35-17-18-4-8-22(33-2)9-5-18/h4-14,16H,15,17H2,1-3H3,(H2,28,30).
What are the key properties of 1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine?
1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine has a molecular weight of 469.55 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine is sourced from PubChem (CID 91801232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).