N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide

C20H21ClN4O4 — CID 77165951

IUPACN'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide
SMILESCOc1cccc(C(=O)NNC(=O)C(Nc2ccc(C#N)c(Cl)c2C)C(C)O)c1
InChIInChI=1S/C20H21ClN4O4/c1-11-16(8-7-14(10-22)17(11)21)23-18(12(2)26)20(28)25-24-19(27)13-5-4-6-15(9-13)29-3/h4-9,12,18,23,26H,1-3H3,(H,24,27)(H,25,28)
InChIKeyWSFQALCZYZJPDL-UHFFFAOYSA-N
MW416.87 g/mol
LogP2.15
Rot. Bonds6

About N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide

N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide (PubChem CID 77165951) has the molecular formula C20H21ClN4O4 and a molecular weight of 416.87 g/mol. Its IUPAC name is N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide
PubChem CID77165951
Molecular FormulaC20H21ClN4O4
Molecular Weight416.87 g/mol
Exact Mass416.13
IUPAC NameN'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide
SMILESCOc1cccc(C(=O)NNC(=O)C(Nc2ccc(C#N)c(Cl)c2C)C(C)O)c1
InChIInChI=1S/C20H21ClN4O4/c1-11-16(8-7-14(10-22)17(11)21)23-18(12(2)26)20(28)25-24-19(27)13-5-4-6-15(9-13)29-3/h4-9,12,18,23,26H,1-3H3,(H,24,27)(H,25,28)
InChIKeyWSFQALCZYZJPDL-UHFFFAOYSA-N
XLogP2.15
TPSA123.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 52.15
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

3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide
CID 67006524
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide
CID 67006463
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
N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]benzohydrazide
CID 67005989
N'-[(2R,3S)-2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxybutanoyl]-4-hydroxybenzohydrazide
CID 70671866
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
N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-[(4-methoxyphenyl)methoxy]benzohydrazide
CID 91208225
N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide
CID 67006268
2-amino-1-phenylethanone;(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoic acid;2-chloro-4-[[(2S,3R)-2-hydroxy-4,7-dioxo-7-phenylheptan-3-yl]amino]-3-methylbenzonitrile;hydrochloride
CID 161054076
N'-(2-cyanoacetyl)-3-methoxybenzohydrazide
CID 3117668
4-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide
CID 70671853

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide?
The IUPAC name of N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide (CID 77165951) is N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide.
What is the SMILES notation for N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide?
The canonical SMILES for N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide is COc1cccc(C(=O)NNC(=O)C(Nc2ccc(C#N)c(Cl)c2C)C(C)O)c1.
What is the InChIKey of N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide?
The InChIKey is WSFQALCZYZJPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4/c1-11-16(8-7-14(10-22)17(11)21)23-18(12(2)26)20(28)25-24-19(27)13-5-4-6-15(9-13)29-3/h4-9,12,18,23,26H,1-3H3,(H,24,27)(H,25,28).
What are the key properties of N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide?
N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide has a molecular weight of 416.87 g/mol, XLogP of 2.15, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide is sourced from PubChem (CID 77165951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).