4-[2-[[ethoxy(hydroxy)methyl]amino]-6-methyl-1H-benzimidazol-5-yl]-2H-phthalazin-1-one

C19H19N5O3 — CID 146383760

IUPAC4-[2-[[ethoxy(hydroxy)methyl]amino]-6-methyl-1H-benzimidazol-5-yl]-2H-phthalazin-1-one
SMILESCCOC(O)Nc1nc2cc(-c3n[nH]c(=O)c4ccccc34)c(C)cc2[nH]1
InChIInChI=1S/C19H19N5O3/c1-3-27-19(26)22-18-20-14-8-10(2)13(9-15(14)21-18)16-11-6-4-5-7-12(11)17(25)24-23-16/h4-9,19,26H,3H2,1-2H3,(H,24,25)(H2,20,21,22)
InChIKeyLQVZQMDYRXNQFN-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.50
Rot. Bonds5

About 4-[2-[[ethoxy(hydroxy)methyl]amino]-6-methyl-1H-benzimidazol-5-yl]-2H-phthalazin-1-one

4-[2-[[ethoxy(hydroxy)methyl]amino]-6-methyl-1H-benzimidazol-5-yl]-2H-phthalazin-1-one (PubChem CID 146383760) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-[2-[[ethoxy(hydroxy)methyl]amino]-6-methyl-1H-benzimidazol-5-yl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[2-[[ethoxy(hydroxy)methyl]amino]-6-methyl-1H-benzimidazol-5-yl]-2H-phthalazin-1-one
PubChem CID146383760
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name4-[2-[[ethoxy(hydroxy)methyl]amino]-6-methyl-1H-benzimidazol-5-yl]-2H-phthalazin-1-one
SMILESCCOC(O)Nc1nc2cc(-c3n[nH]c(=O)c4ccccc34)c(C)cc2[nH]1
InChIInChI=1S/C19H19N5O3/c1-3-27-19(26)22-18-20-14-8-10(2)13(9-15(14)21-18)16-11-6-4-5-7-12(11)17(25)24-23-16/h4-9,19,26H,3H2,1-2H3,(H,24,25)(H2,20,21,22)
InChIKeyLQVZQMDYRXNQFN-UHFFFAOYSA-N
XLogP2.50
TPSA115.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3H-benzimidazol-5-yl]-2H-phthalazin-1-one
CID 146383778
N-[6-(4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]propanamide
CID 122705030
4-[2-[[2-(dimethylamino)ethoxy-hydroxymethyl]amino]-3H-benzimidazol-5-yl]-6-fluoro-2H-phthalazin-1-one
CID 146383801
4-(4-methoxy-2-methylphenyl)-2H-phthalazin-1-one
CID 106518613
4-(3-chloro-4-methylphenyl)-2H-phthalazin-1-one
CID 106520396
ethyl N-[6-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 159741080
4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one
CID 83046007
1-cyclopropyl-3-[6-(4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]urea
CID 122705027
2-methoxyethyl N-[6-(8-methyl-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 137354795
4-(5-bromo-2-methoxy-4-methylphenyl)-2H-phthalazin-1-one
CID 65432773
N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide
CID 1073223
2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid
CID 82563190

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[ethoxy(hydroxy)methyl]amino]-6-methyl-1H-benzimidazol-5-yl]-2H-phthalazin-1-one?
The IUPAC name of 4-[2-[[ethoxy(hydroxy)methyl]amino]-6-methyl-1H-benzimidazol-5-yl]-2H-phthalazin-1-one (CID 146383760) is 4-[2-[[ethoxy(hydroxy)methyl]amino]-6-methyl-1H-benzimidazol-5-yl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[2-[[ethoxy(hydroxy)methyl]amino]-6-methyl-1H-benzimidazol-5-yl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[2-[[ethoxy(hydroxy)methyl]amino]-6-methyl-1H-benzimidazol-5-yl]-2H-phthalazin-1-one is CCOC(O)Nc1nc2cc(-c3n[nH]c(=O)c4ccccc34)c(C)cc2[nH]1.
What is the InChIKey of 4-[2-[[ethoxy(hydroxy)methyl]amino]-6-methyl-1H-benzimidazol-5-yl]-2H-phthalazin-1-one?
The InChIKey is LQVZQMDYRXNQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-3-27-19(26)22-18-20-14-8-10(2)13(9-15(14)21-18)16-11-6-4-5-7-12(11)17(25)24-23-16/h4-9,19,26H,3H2,1-2H3,(H,24,25)(H2,20,21,22).
What are the key properties of 4-[2-[[ethoxy(hydroxy)methyl]amino]-6-methyl-1H-benzimidazol-5-yl]-2H-phthalazin-1-one?
4-[2-[[ethoxy(hydroxy)methyl]amino]-6-methyl-1H-benzimidazol-5-yl]-2H-phthalazin-1-one has a molecular weight of 365.39 g/mol, XLogP of 2.50, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[ethoxy(hydroxy)methyl]amino]-6-methyl-1H-benzimidazol-5-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 146383760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).