(2S)-2-(2,3-dimethylphenoxy)-N'-[3-(3-methyl-4-oxoquinazolin-2-yl)propanoyl]propanehydrazide

C23H26N4O4 — CID 9088849

IUPAC(2S)-2-(2,3-dimethylphenoxy)-N'-[3-(3-methyl-4-oxoquinazolin-2-yl)propanoyl]propanehydrazide
SMILESCc1cccc(O[C@@H](C)C(=O)NNC(=O)CCc2nc3ccccc3c(=O)n2C)c1C
InChIInChI=1S/C23H26N4O4/c1-14-8-7-11-19(15(14)2)31-16(3)22(29)26-25-21(28)13-12-20-24-18-10-6-5-9-17(18)23(30)27(20)4/h5-11,16H,12-13H2,1-4H3,(H,25,28)(H,26,29)/t16-/m0/s1
InChIKeyAMMKWNFXEXGQCD-INIZCTEOSA-N
MW422.49 g/mol
LogP2.10
Rot. Bonds6

About (2S)-2-(2,3-dimethylphenoxy)-N'-[3-(3-methyl-4-oxoquinazolin-2-yl)propanoyl]propanehydrazide

(2S)-2-(2,3-dimethylphenoxy)-N'-[3-(3-methyl-4-oxoquinazolin-2-yl)propanoyl]propanehydrazide (PubChem CID 9088849) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is (2S)-2-(2,3-dimethylphenoxy)-N'-[3-(3-methyl-4-oxoquinazolin-2-yl)propanoyl]propanehydrazide.

Molecular Properties

Compound Name(2S)-2-(2,3-dimethylphenoxy)-N'-[3-(3-methyl-4-oxoquinazolin-2-yl)propanoyl]propanehydrazide
PubChem CID9088849
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name(2S)-2-(2,3-dimethylphenoxy)-N'-[3-(3-methyl-4-oxoquinazolin-2-yl)propanoyl]propanehydrazide
SMILESCc1cccc(O[C@@H](C)C(=O)NNC(=O)CCc2nc3ccccc3c(=O)n2C)c1C
InChIInChI=1S/C23H26N4O4/c1-14-8-7-11-19(15(14)2)31-16(3)22(29)26-25-21(28)13-12-20-24-18-10-6-5-9-17(18)23(30)27(20)4/h5-11,16H,12-13H2,1-4H3,(H,25,28)(H,26,29)/t16-/m0/s1
InChIKeyAMMKWNFXEXGQCD-INIZCTEOSA-N
XLogP2.10
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dimethylphenoxy)-N'-(2-naphthalen-1-ylacetyl)propanehydrazide
CID 24634640
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55424471
N'-[2-(2,3-dimethylphenoxy)propanoyl]pentanehydrazide
CID 43004014
N'-[2-(2,3-dimethylphenoxy)propanoyl]hexanehydrazide
CID 43008320
2-(2,3-dimethylphenoxy)-N'-(3-thiophen-2-ylpropanoyl)propanehydrazide
CID 24547272
4-ethyl-N'-[3-(3-methyl-4-oxoquinazolin-2-yl)propanoyl]benzohydrazide
CID 9088102
(2R)-N'-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-2-(2,3-dimethylphenoxy)propanehydrazide
CID 8880495
2,5-dimethyl-N'-[3-(3-methyl-4-oxoquinazolin-2-yl)propanoyl]furan-3-carbohydrazide
CID 9084919
N-(2-methoxy-5-methylphenyl)-3-(3-methyl-4-oxoquinazolin-2-yl)propanamide
CID 9077881
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2-phenylmethoxypropanehydrazide
CID 55650544
N'-[2-(2,3-dimethylphenoxy)propanoyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbohydrazide
CID 43046546
2-(2,3-dimethylphenoxy)-N'-[2-(N-ethylanilino)acetyl]propanehydrazide
CID 55862167

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dimethylphenoxy)-N'-[3-(3-methyl-4-oxoquinazolin-2-yl)propanoyl]propanehydrazide?
The IUPAC name of (2S)-2-(2,3-dimethylphenoxy)-N'-[3-(3-methyl-4-oxoquinazolin-2-yl)propanoyl]propanehydrazide (CID 9088849) is (2S)-2-(2,3-dimethylphenoxy)-N'-[3-(3-methyl-4-oxoquinazolin-2-yl)propanoyl]propanehydrazide.
What is the SMILES notation for (2S)-2-(2,3-dimethylphenoxy)-N'-[3-(3-methyl-4-oxoquinazolin-2-yl)propanoyl]propanehydrazide?
The canonical SMILES for (2S)-2-(2,3-dimethylphenoxy)-N'-[3-(3-methyl-4-oxoquinazolin-2-yl)propanoyl]propanehydrazide is Cc1cccc(O[C@@H](C)C(=O)NNC(=O)CCc2nc3ccccc3c(=O)n2C)c1C.
What is the InChIKey of (2S)-2-(2,3-dimethylphenoxy)-N'-[3-(3-methyl-4-oxoquinazolin-2-yl)propanoyl]propanehydrazide?
The InChIKey is AMMKWNFXEXGQCD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-14-8-7-11-19(15(14)2)31-16(3)22(29)26-25-21(28)13-12-20-24-18-10-6-5-9-17(18)23(30)27(20)4/h5-11,16H,12-13H2,1-4H3,(H,25,28)(H,26,29)/t16-/m0/s1.
What are the key properties of (2S)-2-(2,3-dimethylphenoxy)-N'-[3-(3-methyl-4-oxoquinazolin-2-yl)propanoyl]propanehydrazide?
(2S)-2-(2,3-dimethylphenoxy)-N'-[3-(3-methyl-4-oxoquinazolin-2-yl)propanoyl]propanehydrazide has a molecular weight of 422.49 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dimethylphenoxy)-N'-[3-(3-methyl-4-oxoquinazolin-2-yl)propanoyl]propanehydrazide is sourced from PubChem (CID 9088849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).