N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamide

C21H21N5O4 — CID 91822051

IUPACN-[1-(1H-benzimidazol-2-yl)ethyl]-2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamide
SMILESCOc1ccc2cnn(CC(=O)NC(C)c3nc4ccccc4[nH]3)c(=O)c2c1OC
InChIInChI=1S/C21H21N5O4/c1-12(20-24-14-6-4-5-7-15(14)25-20)23-17(27)11-26-21(28)18-13(10-22-26)8-9-16(29-2)19(18)30-3/h4-10,12H,11H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyABKYROLVUPQXPB-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.17
Rot. Bonds6

About N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamide

N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamide (PubChem CID 91822051) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)ethyl]-2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamide
PubChem CID91822051
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC NameN-[1-(1H-benzimidazol-2-yl)ethyl]-2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamide
SMILESCOc1ccc2cnn(CC(=O)NC(C)c3nc4ccccc4[nH]3)c(=O)c2c1OC
InChIInChI=1S/C21H21N5O4/c1-12(20-24-14-6-4-5-7-15(14)25-20)23-17(27)11-26-21(28)18-13(10-22-26)8-9-16(29-2)19(18)30-3/h4-10,12H,11H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyABKYROLVUPQXPB-UHFFFAOYSA-N
XLogP2.17
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[(1S)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]acetamide
CID 91639274
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60592565
2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
CID 75490330
2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-pyridin-2-ylacetamide
CID 71705829
methyl 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetate
CID 45490728
2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]acetamide
CID 110204689
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 18116311
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-methoxyacetamide
CID 3237629
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 18116306
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 751231
N-[(S)-1H-benzimidazol-2-yl(phenyl)methyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 110205209
methyl 3-[[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetyl]amino]propanoate
CID 71710263

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamide (CID 91822051) is N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamide is COc1ccc2cnn(CC(=O)NC(C)c3nc4ccccc4[nH]3)c(=O)c2c1OC.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamide?
The InChIKey is ABKYROLVUPQXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-12(20-24-14-6-4-5-7-15(14)25-20)23-17(27)11-26-21(28)18-13(10-22-26)8-9-16(29-2)19(18)30-3/h4-10,12H,11H2,1-3H3,(H,23,27)(H,24,25).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamide?
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamide has a molecular weight of 407.43 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetamide is sourced from PubChem (CID 91822051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).