N-butyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)propanamide

C17H23N3O4 — CID 78855628

IUPACN-butyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)propanamide
SMILESCCCCN(CCO)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C17H23N3O4/c1-2-3-9-19(11-12-21)15(22)8-10-20-17(24)14-7-5-4-6-13(14)16(23)18-20/h4-7,21H,2-3,8-12H2,1H3,(H,18,23)
InChIKeyRTFBSUSNKYKEMQ-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.70
Rot. Bonds8

About N-butyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)propanamide

N-butyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)propanamide (PubChem CID 78855628) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-butyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)propanamide.

Molecular Properties

Compound NameN-butyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)propanamide
PubChem CID78855628
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC NameN-butyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)propanamide
SMILESCCCCN(CCO)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C17H23N3O4/c1-2-3-9-19(11-12-21)15(22)8-10-20-17(24)14-7-5-4-6-13(14)16(23)18-20/h4-7,21H,2-3,8-12H2,1H3,(H,18,23)
InChIKeyRTFBSUSNKYKEMQ-UHFFFAOYSA-N
XLogP0.70
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethyl-N-(2-methylsulfanylethyl)propanamide
CID 166239918
butyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
CID 652550
3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid
CID 931527
2-[butan-2-yl-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]amino]acetic acid
CID 119955260
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2S)-1-methoxypropan-2-yl]-N-methylpropanamide
CID 95132698
N-cyclohexyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-ethylpropanamide
CID 24632559
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)-N-[(3-methylphenyl)methyl]acetamide
CID 166223914
2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid
CID 119198107
N-benzyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-phenylpropanamide
CID 55380970
N-(3-amino-4-methylpentyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide;hydrochloride
CID 119659171
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-piperidin-4-ylpropanamide;hydrochloride
CID 119442716
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 18195079

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)propanamide?
The IUPAC name of N-butyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)propanamide (CID 78855628) is N-butyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)propanamide.
What is the SMILES notation for N-butyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)propanamide?
The canonical SMILES for N-butyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)propanamide is CCCCN(CCO)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of N-butyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)propanamide?
The InChIKey is RTFBSUSNKYKEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-2-3-9-19(11-12-21)15(22)8-10-20-17(24)14-7-5-4-6-13(14)16(23)18-20/h4-7,21H,2-3,8-12H2,1H3,(H,18,23).
What are the key properties of N-butyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)propanamide?
N-butyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)propanamide has a molecular weight of 333.39 g/mol, XLogP of 0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-hydroxyethyl)propanamide is sourced from PubChem (CID 78855628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).