N-(2,3-dimethylphenyl)-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]acetamide

C26H31N5O3 — CID 55364388

IUPACN-(2,3-dimethylphenyl)-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]acetamide
SMILESCc1cccc(NC(=O)CN2CCN(C(=O)c3nn(C(C)C)c(=O)c4ccccc34)CC2)c1C
InChIInChI=1S/C26H31N5O3/c1-17(2)31-25(33)21-10-6-5-9-20(21)24(28-31)26(34)30-14-12-29(13-15-30)16-23(32)27-22-11-7-8-18(3)19(22)4/h5-11,17H,12-16H2,1-4H3,(H,27,32)
InChIKeyIIFHDWMKAVYOPA-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.99
Rot. Bonds5

About N-(2,3-dimethylphenyl)-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]acetamide

N-(2,3-dimethylphenyl)-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]acetamide (PubChem CID 55364388) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]acetamide
PubChem CID55364388
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC NameN-(2,3-dimethylphenyl)-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]acetamide
SMILESCc1cccc(NC(=O)CN2CCN(C(=O)c3nn(C(C)C)c(=O)c4ccccc34)CC2)c1C
InChIInChI=1S/C26H31N5O3/c1-17(2)31-25(33)21-10-6-5-9-20(21)24(28-31)26(34)30-14-12-29(13-15-30)16-23(32)27-22-11-7-8-18(3)19(22)4/h5-11,17H,12-16H2,1-4H3,(H,27,32)
InChIKeyIIFHDWMKAVYOPA-UHFFFAOYSA-N
XLogP2.99
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dimethylphenyl)-2-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 17464926
4-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
CID 37191936
2-propan-2-yl-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phthalazin-1-one
CID 51262953
N-(2,3-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)acetamide
CID 27859826
N-(2,3-dimethylphenyl)-2-[4-(2-methyl-6-phenylpyridine-3-carbonyl)piperazin-1-yl]acetamide
CID 27860207
4-(4-benzhydrylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 51545065
N-(2,3-dimethylphenyl)-2-[4-(2-ethylbutanoyl)piperazin-1-yl]acetamide
CID 34983496
N-(2,3-dimethylphenyl)-2-[4-(4-ethylbenzoyl)piperazin-1-yl]acetamide
CID 27859906
N-(2,3-dimethylphenyl)-2-[4-(6-oxo-1-propylpyridazine-3-carbonyl)piperazin-1-yl]acetamide
CID 55364389
N-(2,3-dimethylphenyl)-2-[4-(2-phenoxypropanoyl)piperazin-1-yl]acetamide
CID 18116033
N'-(2,3-dimethylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 55341302
2-[4-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 30396646

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]acetamide (CID 55364388) is N-(2,3-dimethylphenyl)-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]acetamide is Cc1cccc(NC(=O)CN2CCN(C(=O)c3nn(C(C)C)c(=O)c4ccccc34)CC2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]acetamide?
The InChIKey is IIFHDWMKAVYOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-17(2)31-25(33)21-10-6-5-9-20(21)24(28-31)26(34)30-14-12-29(13-15-30)16-23(32)27-22-11-7-8-18(3)19(22)4/h5-11,17H,12-16H2,1-4H3,(H,27,32).
What are the key properties of N-(2,3-dimethylphenyl)-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]acetamide has a molecular weight of 461.57 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 55364388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).