N'-[(2R,3S)-2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxybutanoyl]-4-hydroxybenzohydrazide

C19H19IN4O4 — CID 70671866

IUPACN'-[(2R,3S)-2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxybutanoyl]-4-hydroxybenzohydrazide
SMILESCc1c(N[C@@H](C(=O)NNC(=O)c2ccc(O)cc2)[C@H](C)O)ccc(C#N)c1I
InChIInChI=1S/C19H19IN4O4/c1-10-15(8-5-13(9-21)16(10)20)22-17(11(2)25)19(28)24-23-18(27)12-3-6-14(26)7-4-12/h3-8,11,17,22,25-26H,1-2H3,(H,23,27)(H,24,28)/t11-,17+/m0/s1
InChIKeyUMLPWNURQBGXRO-APPDUMDISA-N
MW494.29 g/mol
LogP1.80
Rot. Bonds5

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

N'-[(2R,3S)-2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxybutanoyl]-4-hydroxybenzohydrazide (PubChem CID 70671866) has the molecular formula C19H19IN4O4 and a molecular weight of 494.29 g/mol. Its IUPAC name is N'-[(2R,3S)-2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxybutanoyl]-4-hydroxybenzohydrazide.

Molecular Properties

Compound NameN'-[(2R,3S)-2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxybutanoyl]-4-hydroxybenzohydrazide
PubChem CID70671866
Molecular FormulaC19H19IN4O4
Molecular Weight494.29 g/mol
Exact Mass494.05
IUPAC NameN'-[(2R,3S)-2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxybutanoyl]-4-hydroxybenzohydrazide
SMILESCc1c(N[C@@H](C(=O)NNC(=O)c2ccc(O)cc2)[C@H](C)O)ccc(C#N)c1I
InChIInChI=1S/C19H19IN4O4/c1-10-15(8-5-13(9-21)16(10)20)22-17(11(2)25)19(28)24-23-18(27)12-3-6-14(26)7-4-12/h3-8,11,17,22,25-26H,1-2H3,(H,23,27)(H,24,28)/t11-,17+/m0/s1
InChIKeyUMLPWNURQBGXRO-APPDUMDISA-N
XLogP1.80
TPSA134.48 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.29
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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
N'-[(3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-nitrosobenzohydrazide
CID 88908450
4-cyano-N'-[2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxypropanoyl]benzohydrazide
CID 70671857
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide
CID 67006463
3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide
CID 67006524
N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide
CID 77165951
4-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide
CID 70671853
N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]benzohydrazide
CID 67005989
N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide
CID 67006268
4-chlorobenzohydrazide;4-chloro-N'-[(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide;(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoic acid;molecular hydrogen
CID 160502341
4-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]-3-fluorobenzohydrazide
CID 67005983
4-[[(1R,2R)-2-hydroxy-1-(5-phenyl-1,3,4-thiadiazol-2-yl)propyl]amino]-2-iodo-3-methylbenzonitrile
CID 70671871

Frequently Asked Questions

What is the IUPAC name of N'-[(2R,3S)-2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxybutanoyl]-4-hydroxybenzohydrazide?
The IUPAC name of N'-[(2R,3S)-2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxybutanoyl]-4-hydroxybenzohydrazide (CID 70671866) is N'-[(2R,3S)-2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxybutanoyl]-4-hydroxybenzohydrazide.
What is the SMILES notation for N'-[(2R,3S)-2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxybutanoyl]-4-hydroxybenzohydrazide?
The canonical SMILES for N'-[(2R,3S)-2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxybutanoyl]-4-hydroxybenzohydrazide is Cc1c(N[C@@H](C(=O)NNC(=O)c2ccc(O)cc2)[C@H](C)O)ccc(C#N)c1I.
What is the InChIKey of N'-[(2R,3S)-2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxybutanoyl]-4-hydroxybenzohydrazide?
The InChIKey is UMLPWNURQBGXRO-APPDUMDISA-N. The full InChI is InChI=1S/C19H19IN4O4/c1-10-15(8-5-13(9-21)16(10)20)22-17(11(2)25)19(28)24-23-18(27)12-3-6-14(26)7-4-12/h3-8,11,17,22,25-26H,1-2H3,(H,23,27)(H,24,28)/t11-,17+/m0/s1.
What are the key properties of N'-[(2R,3S)-2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxybutanoyl]-4-hydroxybenzohydrazide?
N'-[(2R,3S)-2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxybutanoyl]-4-hydroxybenzohydrazide has a molecular weight of 494.29 g/mol, XLogP of 1.80, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R,3S)-2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxybutanoyl]-4-hydroxybenzohydrazide is sourced from PubChem (CID 70671866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).