N-(1-phenylbenzimidazol-5-yl)-4-[(4-prop-2-ynoxyphenyl)methyl]phthalazin-1-amine

C31H23N5O — CID 59373040

IUPACN-(1-phenylbenzimidazol-5-yl)-4-[(4-prop-2-ynoxyphenyl)methyl]phthalazin-1-amine
SMILESC#CCOc1ccc(Cc2nnc(Nc3ccc4c(c3)ncn4-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C31H23N5O/c1-2-18-37-25-15-12-22(13-16-25)19-28-26-10-6-7-11-27(26)31(35-34-28)33-23-14-17-30-29(20-23)32-21-36(30)24-8-4-3-5-9-24/h1,3-17,20-21H,18-19H2,(H,33,35)
InChIKeyLETNVPOEDQIVKB-UHFFFAOYSA-N
MW481.56 g/mol
LogP6.32
Rot. Bonds7

About N-(1-phenylbenzimidazol-5-yl)-4-[(4-prop-2-ynoxyphenyl)methyl]phthalazin-1-amine

N-(1-phenylbenzimidazol-5-yl)-4-[(4-prop-2-ynoxyphenyl)methyl]phthalazin-1-amine (PubChem CID 59373040) has the molecular formula C31H23N5O and a molecular weight of 481.56 g/mol. Its IUPAC name is N-(1-phenylbenzimidazol-5-yl)-4-[(4-prop-2-ynoxyphenyl)methyl]phthalazin-1-amine.

Molecular Properties

Compound NameN-(1-phenylbenzimidazol-5-yl)-4-[(4-prop-2-ynoxyphenyl)methyl]phthalazin-1-amine
PubChem CID59373040
Molecular FormulaC31H23N5O
Molecular Weight481.56 g/mol
Exact Mass481.19
IUPAC NameN-(1-phenylbenzimidazol-5-yl)-4-[(4-prop-2-ynoxyphenyl)methyl]phthalazin-1-amine
SMILESC#CCOc1ccc(Cc2nnc(Nc3ccc4c(c3)ncn4-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C31H23N5O/c1-2-18-37-25-15-12-22(13-16-25)19-28-26-10-6-7-11-27(26)31(35-34-28)33-23-14-17-30-29(20-23)32-21-36(30)24-8-4-3-5-9-24/h1,3-17,20-21H,18-19H2,(H,33,35)
InChIKeyLETNVPOEDQIVKB-UHFFFAOYSA-N
XLogP6.32
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(1-phenylbenzimidazol-5-yl)-4-[(4-prop-2-ynoxyphenyl)methyl]phthalazin-1-amine?
The IUPAC name of N-(1-phenylbenzimidazol-5-yl)-4-[(4-prop-2-ynoxyphenyl)methyl]phthalazin-1-amine (CID 59373040) is N-(1-phenylbenzimidazol-5-yl)-4-[(4-prop-2-ynoxyphenyl)methyl]phthalazin-1-amine.
What is the SMILES notation for N-(1-phenylbenzimidazol-5-yl)-4-[(4-prop-2-ynoxyphenyl)methyl]phthalazin-1-amine?
The canonical SMILES for N-(1-phenylbenzimidazol-5-yl)-4-[(4-prop-2-ynoxyphenyl)methyl]phthalazin-1-amine is C#CCOc1ccc(Cc2nnc(Nc3ccc4c(c3)ncn4-c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of N-(1-phenylbenzimidazol-5-yl)-4-[(4-prop-2-ynoxyphenyl)methyl]phthalazin-1-amine?
The InChIKey is LETNVPOEDQIVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N5O/c1-2-18-37-25-15-12-22(13-16-25)19-28-26-10-6-7-11-27(26)31(35-34-28)33-23-14-17-30-29(20-23)32-21-36(30)24-8-4-3-5-9-24/h1,3-17,20-21H,18-19H2,(H,33,35).
What are the key properties of N-(1-phenylbenzimidazol-5-yl)-4-[(4-prop-2-ynoxyphenyl)methyl]phthalazin-1-amine?
N-(1-phenylbenzimidazol-5-yl)-4-[(4-prop-2-ynoxyphenyl)methyl]phthalazin-1-amine has a molecular weight of 481.56 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylbenzimidazol-5-yl)-4-[(4-prop-2-ynoxyphenyl)methyl]phthalazin-1-amine is sourced from PubChem (CID 59373040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).