4-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide

C20H19N5O3 — CID 70671853

IUPAC4-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide
SMILESCc1cc(N[C@@H](C(=O)NNC(=O)c2ccc(C#N)cc2)[C@@H](C)O)ccc1C#N
InChIInChI=1S/C20H19N5O3/c1-12-9-17(8-7-16(12)11-22)23-18(13(2)26)20(28)25-24-19(27)15-5-3-14(10-21)4-6-15/h3-9,13,18,23,26H,1-2H3,(H,24,27)(H,25,28)/t13-,18-/m1/s1
InChIKeyLKPKRVVWMNNGNY-FZKQIMNGSA-N
MW377.40 g/mol
LogP1.36
Rot. Bonds5

About 4-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide

4-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide (PubChem CID 70671853) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide.

Molecular Properties

Compound Name4-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide
PubChem CID70671853
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name4-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide
SMILESCc1cc(N[C@@H](C(=O)NNC(=O)c2ccc(C#N)cc2)[C@@H](C)O)ccc1C#N
InChIInChI=1S/C20H19N5O3/c1-12-9-17(8-7-16(12)11-22)23-18(13(2)26)20(28)25-24-19(27)15-5-3-14(10-21)4-6-15/h3-9,13,18,23,26H,1-2H3,(H,24,27)(H,25,28)/t13-,18-/m1/s1
InChIKeyLKPKRVVWMNNGNY-FZKQIMNGSA-N
XLogP1.36
TPSA138.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-cyanobenzohydrazide
CID 67006999
2-(4-cyano-3-methylanilino)-3-methylbutanoic acid
CID 81274147
N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-cyano-3-(trifluoromethyl)anilino]butanoyl]-4-cyanobenzohydrazide
CID 67006212
N'-[(2R,3S)-2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxybutanoyl]-4-hydroxybenzohydrazide
CID 70671866
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide
CID 67006463
4-cyano-N'-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]benzohydrazide
CID 8880270
3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide
CID 67006524
N'-[2-(4-cyanophenoxy)propanoyl]-4-ethylbenzohydrazide
CID 78780605
N'-[2-(4-chloro-5-cyanoindol-1-yl)-3-hydroxybutanoyl]-4-cyanobenzohydrazide
CID 91564104
N'-[(2R)-2-(4-cyanophenoxy)propanoyl]pyridine-4-carbohydrazide
CID 51543869
N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide
CID 77165951
N-(4-cyanophenyl)-4-(2-methylpropanoylamino)benzamide
CID 977438

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide?
The IUPAC name of 4-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide (CID 70671853) is 4-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide.
What is the SMILES notation for 4-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide?
The canonical SMILES for 4-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide is Cc1cc(N[C@@H](C(=O)NNC(=O)c2ccc(C#N)cc2)[C@@H](C)O)ccc1C#N.
What is the InChIKey of 4-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide?
The InChIKey is LKPKRVVWMNNGNY-FZKQIMNGSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-12-9-17(8-7-16(12)11-22)23-18(13(2)26)20(28)25-24-19(27)15-5-3-14(10-21)4-6-15/h3-9,13,18,23,26H,1-2H3,(H,24,27)(H,25,28)/t13-,18-/m1/s1.
What are the key properties of 4-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide?
4-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide has a molecular weight of 377.40 g/mol, XLogP of 1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide is sourced from PubChem (CID 70671853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).