N-(1H-benzimidazol-2-ylmethyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

C21H21N5O2 — CID 51143941

IUPACN-(1H-benzimidazol-2-ylmethyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)NCc2nc3ccccc3[nH]2)c2ccccc2c1=O
InChIInChI=1S/C21H21N5O2/c1-13(2)12-26-21(28)15-8-4-3-7-14(15)19(25-26)20(27)22-11-18-23-16-9-5-6-10-17(16)24-18/h3-10,13H,11-12H2,1-2H3,(H,22,27)(H,23,24)
InChIKeyHZPAALQVHJJJBC-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.86
Rot. Bonds5

About N-(1H-benzimidazol-2-ylmethyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (PubChem CID 51143941) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
PubChem CID51143941
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)NCc2nc3ccccc3[nH]2)c2ccccc2c1=O
InChIInChI=1S/C21H21N5O2/c1-13(2)12-26-21(28)15-8-4-3-7-14(15)19(25-26)20(27)22-11-18-23-16-9-5-6-10-17(16)24-18/h3-10,13H,11-12H2,1-2H3,(H,22,27)(H,23,24)
InChIKeyHZPAALQVHJJJBC-UHFFFAOYSA-N
XLogP2.86
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1H-benzimidazol-2-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 4815652
N-(1H-benzimidazol-2-ylmethyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 18105049
N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55575710
3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
CID 9320304
N-[2-(1H-indol-3-yl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 78767432
N-(1H-benzimidazol-2-ylmethyl)-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 71829009
4-methyl-2-[[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]methyl]pentanoic acid
CID 119253300
N'-[3-(1H-benzimidazol-2-yl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 27450251
N-[(2R)-2-(ethylamino)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 120653191
N-(3-amino-2-methylpropyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride
CID 119997836
3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide
CID 52654082
N-(1H-benzimidazol-2-ylmethyl)-3-methoxy-5-(2-methylpropyl)-6-oxo-1H-pyrazine-2-carboxamide
CID 57107842

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (CID 51143941) is N-(1H-benzimidazol-2-ylmethyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is CC(C)Cn1nc(C(=O)NCc2nc3ccccc3[nH]2)c2ccccc2c1=O.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is HZPAALQVHJJJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-13(2)12-26-21(28)15-8-4-3-7-14(15)19(25-26)20(27)22-11-18-23-16-9-5-6-10-17(16)24-18/h3-10,13H,11-12H2,1-2H3,(H,22,27)(H,23,24).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 51143941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).