4-[[4-(2-anilino-3H-benzimidazol-5-yl)phthalazin-1-yl]methyl]phenol;hydrochloride

C28H22ClN5O — CID 67357090

IUPAC4-[[4-(2-anilino-3H-benzimidazol-5-yl)phthalazin-1-yl]methyl]phenol;hydrochloride
SMILESCl.Oc1ccc(Cc2nnc(-c3ccc4nc(Nc5ccccc5)[nH]c4c3)c3ccccc23)cc1
InChIInChI=1S/C28H21N5O.ClH/c34-21-13-10-18(11-14-21)16-25-22-8-4-5-9-23(22)27(33-32-25)19-12-15-24-26(17-19)31-28(30-24)29-20-6-2-1-3-7-20;/h1-15,17,34H,16H2,(H2,29,30,31);1H
InChIKeyVKTYBKULNKBGDR-UHFFFAOYSA-N
MW479.97 g/mol
LogP6.63
Rot. Bonds5

About 4-[[4-(2-anilino-3H-benzimidazol-5-yl)phthalazin-1-yl]methyl]phenol;hydrochloride

4-[[4-(2-anilino-3H-benzimidazol-5-yl)phthalazin-1-yl]methyl]phenol;hydrochloride (PubChem CID 67357090) has the molecular formula C28H22ClN5O and a molecular weight of 479.97 g/mol. Its IUPAC name is 4-[[4-(2-anilino-3H-benzimidazol-5-yl)phthalazin-1-yl]methyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[[4-(2-anilino-3H-benzimidazol-5-yl)phthalazin-1-yl]methyl]phenol;hydrochloride
PubChem CID67357090
Molecular FormulaC28H22ClN5O
Molecular Weight479.97 g/mol
Exact Mass479.15
IUPAC Name4-[[4-(2-anilino-3H-benzimidazol-5-yl)phthalazin-1-yl]methyl]phenol;hydrochloride
SMILESCl.Oc1ccc(Cc2nnc(-c3ccc4nc(Nc5ccccc5)[nH]c4c3)c3ccccc23)cc1
InChIInChI=1S/C28H21N5O.ClH/c34-21-13-10-18(11-14-21)16-25-22-8-4-5-9-23(22)27(33-32-25)19-12-15-24-26(17-19)31-28(30-24)29-20-6-2-1-3-7-20;/h1-15,17,34H,16H2,(H2,29,30,31);1H
InChIKeyVKTYBKULNKBGDR-UHFFFAOYSA-N
XLogP6.63
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.97
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-8-(2-anilino-3H-benzimidazol-5-yl)cinnoline-3-carboxamide
CID 71765222
2-(4-ethylanilino)-3H-benzimidazole-5-carboxamide
CID 101429158
4-[[4-fluoro-3-[2-(methylamino)-3H-benzimidazol-5-yl]phenyl]methyl]-2H-phthalazin-1-one
CID 166667486
6-[2-(4-methoxyanilino)-3H-benzimidazol-5-yl]-N-(4-methoxyphenyl)-1H-benzimidazol-2-amine
CID 14666426
4-[(1H-benzimidazol-2-ylamino)methyl]phenol
CID 83296982
6-bromo-N-(4-bromophenyl)-1H-benzimidazol-2-amine
CID 82563483
N-[6-(4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]propanamide
CID 122705030
N-benzyl-6-(5-phenyl-1H-imidazol-4-yl)-1H-benzimidazol-2-amine
CID 122510644
ethane;N-(4-methylphenyl)-1H-benzimidazol-2-amine
CID 143181783
4-(1H-benzimidazol-2-ylamino)benzoic acid
CID 10332480
3-[(6-aminosulfanyl-1H-benzimidazol-2-yl)amino]phenol
CID 142335295
3-[(4-oxo-3H-quinazolin-2-yl)amino]benzamide
CID 175916852

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-anilino-3H-benzimidazol-5-yl)phthalazin-1-yl]methyl]phenol;hydrochloride?
The IUPAC name of 4-[[4-(2-anilino-3H-benzimidazol-5-yl)phthalazin-1-yl]methyl]phenol;hydrochloride (CID 67357090) is 4-[[4-(2-anilino-3H-benzimidazol-5-yl)phthalazin-1-yl]methyl]phenol;hydrochloride.
What is the SMILES notation for 4-[[4-(2-anilino-3H-benzimidazol-5-yl)phthalazin-1-yl]methyl]phenol;hydrochloride?
The canonical SMILES for 4-[[4-(2-anilino-3H-benzimidazol-5-yl)phthalazin-1-yl]methyl]phenol;hydrochloride is Cl.Oc1ccc(Cc2nnc(-c3ccc4nc(Nc5ccccc5)[nH]c4c3)c3ccccc23)cc1.
What is the InChIKey of 4-[[4-(2-anilino-3H-benzimidazol-5-yl)phthalazin-1-yl]methyl]phenol;hydrochloride?
The InChIKey is VKTYBKULNKBGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O.ClH/c34-21-13-10-18(11-14-21)16-25-22-8-4-5-9-23(22)27(33-32-25)19-12-15-24-26(17-19)31-28(30-24)29-20-6-2-1-3-7-20;/h1-15,17,34H,16H2,(H2,29,30,31);1H.
What are the key properties of 4-[[4-(2-anilino-3H-benzimidazol-5-yl)phthalazin-1-yl]methyl]phenol;hydrochloride?
4-[[4-(2-anilino-3H-benzimidazol-5-yl)phthalazin-1-yl]methyl]phenol;hydrochloride has a molecular weight of 479.97 g/mol, XLogP of 6.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-anilino-3H-benzimidazol-5-yl)phthalazin-1-yl]methyl]phenol;hydrochloride is sourced from PubChem (CID 67357090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).