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

C19H18Cl2N4O3 — CID 67006524

IUPAC3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide
SMILESCc1c(N[C@@H](C(=O)NNC(=O)c2cccc(Cl)c2)[C@H](C)O)ccc(C#N)c1Cl
InChIInChI=1S/C19H18Cl2N4O3/c1-10-15(7-6-13(9-22)16(10)21)23-17(11(2)26)19(28)25-24-18(27)12-4-3-5-14(20)8-12/h3-8,11,17,23,26H,1-2H3,(H,24,27)(H,25,28)/t11-,17+/m0/s1
InChIKeyZOHGUUISZDPSMS-APPDUMDISA-N
MW421.28 g/mol
LogP2.80
Rot. Bonds5

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

3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide (PubChem CID 67006524) has the molecular formula C19H18Cl2N4O3 and a molecular weight of 421.28 g/mol. Its IUPAC name is 3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide
PubChem CID67006524
Molecular FormulaC19H18Cl2N4O3
Molecular Weight421.28 g/mol
Exact Mass420.08
IUPAC Name3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide
SMILESCc1c(N[C@@H](C(=O)NNC(=O)c2cccc(Cl)c2)[C@H](C)O)ccc(C#N)c1Cl
InChIInChI=1S/C19H18Cl2N4O3/c1-10-15(7-6-13(9-22)16(10)21)23-17(11(2)26)19(28)25-24-18(27)12-4-3-5-14(20)8-12/h3-8,11,17,23,26H,1-2H3,(H,24,27)(H,25,28)/t11-,17+/m0/s1
InChIKeyZOHGUUISZDPSMS-APPDUMDISA-N
XLogP2.80
TPSA114.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide with MolForge

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Launch Full Analysis

Related Compounds

N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide
CID 77165951
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
3-chloro-N'-[(2R)-2-chloropropanoyl]benzohydrazide
CID 25323385
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-[(3R,4S)-3-(2,3-dichloro-4-cyanoanilino)-4-hydroxy-2-oxopentyl]benzamide
CID 58433626
4-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide
CID 70671853

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide?
The IUPAC name of 3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide (CID 67006524) is 3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide.
What is the SMILES notation for 3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide?
The canonical SMILES for 3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide is Cc1c(N[C@@H](C(=O)NNC(=O)c2cccc(Cl)c2)[C@H](C)O)ccc(C#N)c1Cl.
What is the InChIKey of 3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide?
The InChIKey is ZOHGUUISZDPSMS-APPDUMDISA-N. The full InChI is InChI=1S/C19H18Cl2N4O3/c1-10-15(7-6-13(9-22)16(10)21)23-17(11(2)26)19(28)25-24-18(27)12-4-3-5-14(20)8-12/h3-8,11,17,23,26H,1-2H3,(H,24,27)(H,25,28)/t11-,17+/m0/s1.
What are the key properties of 3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide?
3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide has a molecular weight of 421.28 g/mol, XLogP of 2.80, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide is sourced from PubChem (CID 67006524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).