4-chloro-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine

C22H16ClN5O — CID 122186332

IUPAC4-chloro-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine
SMILESCOc1cccc(-n2cnc3cc(Nc4nnc(Cl)c5ccccc45)ccc32)c1
InChIInChI=1S/C22H16ClN5O/c1-29-16-6-4-5-15(12-16)28-13-24-19-11-14(9-10-20(19)28)25-22-18-8-3-2-7-17(18)21(23)26-27-22/h2-13H,1H3,(H,25,27)
InChIKeyWHPPOBXJCRSLKV-UHFFFAOYSA-N
MW401.86 g/mol
LogP5.37
Rot. Bonds4

About 4-chloro-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine

4-chloro-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine (PubChem CID 122186332) has the molecular formula C22H16ClN5O and a molecular weight of 401.86 g/mol. Its IUPAC name is 4-chloro-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine.

Molecular Properties

Compound Name4-chloro-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine
PubChem CID122186332
Molecular FormulaC22H16ClN5O
Molecular Weight401.86 g/mol
Exact Mass401.10
IUPAC Name4-chloro-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine
SMILESCOc1cccc(-n2cnc3cc(Nc4nnc(Cl)c5ccccc45)ccc32)c1
InChIInChI=1S/C22H16ClN5O/c1-29-16-6-4-5-15(12-16)28-13-24-19-11-14(9-10-20(19)28)25-22-18-8-3-2-7-17(18)21(23)26-27-22/h2-13H,1H3,(H,25,27)
InChIKeyWHPPOBXJCRSLKV-UHFFFAOYSA-N
XLogP5.37
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.86
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine?
The IUPAC name of 4-chloro-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine (CID 122186332) is 4-chloro-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine.
What is the SMILES notation for 4-chloro-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine?
The canonical SMILES for 4-chloro-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine is COc1cccc(-n2cnc3cc(Nc4nnc(Cl)c5ccccc45)ccc32)c1.
What is the InChIKey of 4-chloro-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine?
The InChIKey is WHPPOBXJCRSLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O/c1-29-16-6-4-5-15(12-16)28-13-24-19-11-14(9-10-20(19)28)25-22-18-8-3-2-7-17(18)21(23)26-27-22/h2-13H,1H3,(H,25,27).
What are the key properties of 4-chloro-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine?
4-chloro-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine has a molecular weight of 401.86 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(3-methoxyphenyl)benzimidazol-5-yl]phthalazin-1-amine is sourced from PubChem (CID 122186332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).