2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-N-(2-phenylethyl)benzamide

C26H24N4O4 — CID 33253152

IUPAC2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-N-(2-phenylethyl)benzamide
SMILESO=C(CCn1[nH]c(=O)c2ccccc2c1=O)Nc1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C26H24N4O4/c31-23(15-17-30-26(34)20-11-5-4-10-19(20)25(33)29-30)28-22-13-7-6-12-21(22)24(32)27-16-14-18-8-2-1-3-9-18/h1-13H,14-17H2,(H,27,32)(H,28,31)(H,29,33)
InChIKeyYULDUVIARGWMDB-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.69
Rot. Bonds8

About 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-N-(2-phenylethyl)benzamide

2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-N-(2-phenylethyl)benzamide (PubChem CID 33253152) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-N-(2-phenylethyl)benzamide
PubChem CID33253152
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-N-(2-phenylethyl)benzamide
SMILESO=C(CCn1[nH]c(=O)c2ccccc2c1=O)Nc1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C26H24N4O4/c31-23(15-17-30-26(34)20-11-5-4-10-19(20)25(33)29-30)28-22-13-7-6-12-21(22)24(32)27-16-14-18-8-2-1-3-9-18/h1-13H,14-17H2,(H,27,32)(H,28,31)(H,29,33)
InChIKeyYULDUVIARGWMDB-UHFFFAOYSA-N
XLogP2.69
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-anilinophenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 112773070
N-(2,3-dichlorophenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 51195189
2-[[2-[(2-phenylacetyl)amino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 33252278
N-(2-methoxyethyl)-2-(3-phenylpropanoylamino)benzamide
CID 2206654
N-(3-aminopropyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 119406745
2-[2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119241592
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]propanamide
CID 36544756
[2-(2-phenylethylcarbamoyl)phenyl]carbamothioic S-acid
CID 155166285
N-[2-(4-chlorophenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 2078312
2-[(2-naphthalen-2-ylacetyl)amino]-N-(2-phenylethyl)benzamide
CID 38112777
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-methylpyrazol-3-yl)propanamide
CID 37246021
1-N,4-N-bis[2-(2-phenylethylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 4930342

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-N-(2-phenylethyl)benzamide (CID 33253152) is 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-N-(2-phenylethyl)benzamide is O=C(CCn1[nH]c(=O)c2ccccc2c1=O)Nc1ccccc1C(=O)NCCc1ccccc1.
What is the InChIKey of 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-N-(2-phenylethyl)benzamide?
The InChIKey is YULDUVIARGWMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c31-23(15-17-30-26(34)20-11-5-4-10-19(20)25(33)29-30)28-22-13-7-6-12-21(22)24(32)27-16-14-18-8-2-1-3-9-18/h1-13H,14-17H2,(H,27,32)(H,28,31)(H,29,33).
What are the key properties of 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-N-(2-phenylethyl)benzamide?
2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-N-(2-phenylethyl)benzamide has a molecular weight of 456.50 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 33253152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).