N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide

C22H25N3O5 — CID 9418997

IUPACN-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
SMILESCCOc1ccc([C@@H](C)NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1OCC
InChIInChI=1S/C22H25N3O5/c1-4-29-18-11-10-15(12-19(18)30-5-2)14(3)23-20(26)13-25-22(28)17-9-7-6-8-16(17)21(27)24-25/h6-12,14H,4-5,13H2,1-3H3,(H,23,26)(H,24,27)/t14-/m1/s1
InChIKeyNTCBOTQJYOYYTJ-CQSZACIVSA-N
MW411.46 g/mol
LogP2.36
Rot. Bonds8

About N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide

N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide (PubChem CID 9418997) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
PubChem CID9418997
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC NameN-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
SMILESCCOc1ccc([C@@H](C)NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1OCC
InChIInChI=1S/C22H25N3O5/c1-4-29-18-11-10-15(12-19(18)30-5-2)14(3)23-20(26)13-25-22(28)17-9-7-6-8-16(17)21(27)24-25/h6-12,14H,4-5,13H2,1-3H3,(H,23,26)(H,24,27)/t14-/m1/s1
InChIKeyNTCBOTQJYOYYTJ-CQSZACIVSA-N
XLogP2.36
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 40711261
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 17478588
2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]acetohydrazide
CID 30475095
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide
CID 33142762
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 41312473
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-phenylacetamide
CID 7311223
N-[1-(3,4-dipropoxyphenyl)ethyl]-2-(9-oxoacridin-10-yl)acetamide
CID 55502933
3-amino-N-[1-(3,4-diethoxyphenyl)ethyl]propanamide
CID 119267772
N-[1-(3,4-dipropoxyphenyl)ethyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 46653428
2-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]acetamide
CID 3554699
2-(3-bromophenyl)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]acetamide
CID 100701725
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-(4-oxoquinazolin-3-yl)butanamide
CID 51873542

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
The IUPAC name of N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide (CID 9418997) is N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide.
What is the SMILES notation for N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
The canonical SMILES for N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide is CCOc1ccc([C@@H](C)NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1OCC.
What is the InChIKey of N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
The InChIKey is NTCBOTQJYOYYTJ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-4-29-18-11-10-15(12-19(18)30-5-2)14(3)23-20(26)13-25-22(28)17-9-7-6-8-16(17)21(27)24-25/h6-12,14H,4-5,13H2,1-3H3,(H,23,26)(H,24,27)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide has a molecular weight of 411.46 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide is sourced from PubChem (CID 9418997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).