4-phenyl-N-(3-prop-2-ynyl-1,2-dihydrobenzimidazol-5-yl)phthalazin-1-amine

C24H19N5 — CID 87369223

IUPAC4-phenyl-N-(3-prop-2-ynyl-1,2-dihydrobenzimidazol-5-yl)phthalazin-1-amine
SMILESC#CCN1CNc2ccc(Nc3nnc(-c4ccccc4)c4ccccc34)cc21
InChIInChI=1S/C24H19N5/c1-2-14-29-16-25-21-13-12-18(15-22(21)29)26-24-20-11-7-6-10-19(20)23(27-28-24)17-8-4-3-5-9-17/h1,3-13,15,25H,14,16H2,(H,26,28)
InChIKeyNWBOGNQZXAITMO-UHFFFAOYSA-N
MW377.45 g/mol
LogP4.86
Rot. Bonds4

About 4-phenyl-N-(3-prop-2-ynyl-1,2-dihydrobenzimidazol-5-yl)phthalazin-1-amine

4-phenyl-N-(3-prop-2-ynyl-1,2-dihydrobenzimidazol-5-yl)phthalazin-1-amine (PubChem CID 87369223) has the molecular formula C24H19N5 and a molecular weight of 377.45 g/mol. Its IUPAC name is 4-phenyl-N-(3-prop-2-ynyl-1,2-dihydrobenzimidazol-5-yl)phthalazin-1-amine.

Molecular Properties

Compound Name4-phenyl-N-(3-prop-2-ynyl-1,2-dihydrobenzimidazol-5-yl)phthalazin-1-amine
PubChem CID87369223
Molecular FormulaC24H19N5
Molecular Weight377.45 g/mol
Exact Mass377.16
IUPAC Name4-phenyl-N-(3-prop-2-ynyl-1,2-dihydrobenzimidazol-5-yl)phthalazin-1-amine
SMILESC#CCN1CNc2ccc(Nc3nnc(-c4ccccc4)c4ccccc34)cc21
InChIInChI=1S/C24H19N5/c1-2-14-29-16-25-21-13-12-18(15-22(21)29)26-24-20-11-7-6-10-19(20)23(27-28-24)17-8-4-3-5-9-17/h1,3-13,15,25H,14,16H2,(H,26,28)
InChIKeyNWBOGNQZXAITMO-UHFFFAOYSA-N
XLogP4.86
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-(3-prop-2-ynyl-1,2-dihydrobenzimidazol-5-yl)phthalazin-1-amine?
The IUPAC name of 4-phenyl-N-(3-prop-2-ynyl-1,2-dihydrobenzimidazol-5-yl)phthalazin-1-amine (CID 87369223) is 4-phenyl-N-(3-prop-2-ynyl-1,2-dihydrobenzimidazol-5-yl)phthalazin-1-amine.
What is the SMILES notation for 4-phenyl-N-(3-prop-2-ynyl-1,2-dihydrobenzimidazol-5-yl)phthalazin-1-amine?
The canonical SMILES for 4-phenyl-N-(3-prop-2-ynyl-1,2-dihydrobenzimidazol-5-yl)phthalazin-1-amine is C#CCN1CNc2ccc(Nc3nnc(-c4ccccc4)c4ccccc34)cc21.
What is the InChIKey of 4-phenyl-N-(3-prop-2-ynyl-1,2-dihydrobenzimidazol-5-yl)phthalazin-1-amine?
The InChIKey is NWBOGNQZXAITMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5/c1-2-14-29-16-25-21-13-12-18(15-22(21)29)26-24-20-11-7-6-10-19(20)23(27-28-24)17-8-4-3-5-9-17/h1,3-13,15,25H,14,16H2,(H,26,28).
What are the key properties of 4-phenyl-N-(3-prop-2-ynyl-1,2-dihydrobenzimidazol-5-yl)phthalazin-1-amine?
4-phenyl-N-(3-prop-2-ynyl-1,2-dihydrobenzimidazol-5-yl)phthalazin-1-amine has a molecular weight of 377.45 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-(3-prop-2-ynyl-1,2-dihydrobenzimidazol-5-yl)phthalazin-1-amine is sourced from PubChem (CID 87369223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).