N-(3-butoxypropyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide

C17H23N3O4 — CID 27682645

IUPACN-(3-butoxypropyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
SMILESCCCCOCCCNC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C17H23N3O4/c1-2-3-10-24-11-6-9-18-15(21)12-20-17(23)14-8-5-4-7-13(14)16(22)19-20/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,18,21)(H,19,22)
InChIKeyHIOMXADCKUVYEL-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.01
Rot. Bonds9

About N-(3-butoxypropyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide

N-(3-butoxypropyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide (PubChem CID 27682645) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-(3-butoxypropyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-butoxypropyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
PubChem CID27682645
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC NameN-(3-butoxypropyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
SMILESCCCCOCCCNC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C17H23N3O4/c1-2-3-10-24-11-6-9-18-15(21)12-20-17(23)14-8-5-4-7-13(14)16(22)19-20/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,18,21)(H,19,22)
InChIKeyHIOMXADCKUVYEL-UHFFFAOYSA-N
XLogP1.01
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[2-(N-methylanilino)ethyl]acetamide
CID 27712493
N-(cyclobutylmethyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 38656580
N-[2-(4-chlorophenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 2078312
butyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
CID 652550
N-[(2S)-2-(dimethylamino)-3-methylbutyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 30594377
N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 30470832
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(4-ethylphenyl)acetamide
CID 40711272
ethyl 4-(1,4-dioxo-3H-phthalazin-2-yl)-3-oxobutanoate
CID 63898896
N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2-ethylsulfanylacetamide
CID 118775384
N-(3-aminopropyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 119406745
N-[4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 37273272
2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]acetohydrazide
CID 30475095

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
The IUPAC name of N-(3-butoxypropyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide (CID 27682645) is N-(3-butoxypropyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide.
What is the SMILES notation for N-(3-butoxypropyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
The canonical SMILES for N-(3-butoxypropyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide is CCCCOCCCNC(=O)Cn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of N-(3-butoxypropyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
The InChIKey is HIOMXADCKUVYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-2-3-10-24-11-6-9-18-15(21)12-20-17(23)14-8-5-4-7-13(14)16(22)19-20/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,18,21)(H,19,22).
What are the key properties of N-(3-butoxypropyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
N-(3-butoxypropyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide has a molecular weight of 333.39 g/mol, XLogP of 1.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide is sourced from PubChem (CID 27682645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).