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

C19H18ClN5O4 — CID 88908450

IUPACN'-[(3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-nitrosobenzohydrazide
SMILESCc1c(NC(C(=O)NNC(=O)c2ccc(N=O)cc2)[C@H](C)O)ccc(C#N)c1Cl
InChIInChI=1S/C19H18ClN5O4/c1-10-15(8-5-13(9-21)16(10)20)22-17(11(2)26)19(28)24-23-18(27)12-3-6-14(25-29)7-4-12/h3-8,11,17,22,26H,1-2H3,(H,23,27)(H,24,28)/t11-,17?/m0/s1
InChIKeyUTYKLOJCNFHXTK-PIJUOJQZSA-N
MW415.84 g/mol
LogP2.54
Rot. Bonds6

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

N'-[(3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-nitrosobenzohydrazide (PubChem CID 88908450) has the molecular formula C19H18ClN5O4 and a molecular weight of 415.84 g/mol. Its IUPAC name is N'-[(3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-nitrosobenzohydrazide.

Molecular Properties

Compound NameN'-[(3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-nitrosobenzohydrazide
PubChem CID88908450
Molecular FormulaC19H18ClN5O4
Molecular Weight415.84 g/mol
Exact Mass415.10
IUPAC NameN'-[(3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-nitrosobenzohydrazide
SMILESCc1c(NC(C(=O)NNC(=O)c2ccc(N=O)cc2)[C@H](C)O)ccc(C#N)c1Cl
InChIInChI=1S/C19H18ClN5O4/c1-10-15(8-5-13(9-21)16(10)20)22-17(11(2)26)19(28)24-23-18(27)12-3-6-14(25-29)7-4-12/h3-8,11,17,22,26H,1-2H3,(H,23,27)(H,24,28)/t11-,17?/m0/s1
InChIKeyUTYKLOJCNFHXTK-PIJUOJQZSA-N
XLogP2.54
TPSA143.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-cyanobenzohydrazide
CID 67006999
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
N'-[(2R,3S)-2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxybutanoyl]-4-hydroxybenzohydrazide
CID 70671866
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
N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-methylsulfonylbenzohydrazide
CID 77166003
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-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide
CID 70671853
N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-[(4-methoxyphenyl)methoxy]benzohydrazide
CID 91208225
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

Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-nitrosobenzohydrazide?
The IUPAC name of N'-[(3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-nitrosobenzohydrazide (CID 88908450) is N'-[(3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-nitrosobenzohydrazide.
What is the SMILES notation for N'-[(3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-nitrosobenzohydrazide?
The canonical SMILES for N'-[(3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-nitrosobenzohydrazide is Cc1c(NC(C(=O)NNC(=O)c2ccc(N=O)cc2)[C@H](C)O)ccc(C#N)c1Cl.
What is the InChIKey of N'-[(3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-nitrosobenzohydrazide?
The InChIKey is UTYKLOJCNFHXTK-PIJUOJQZSA-N. The full InChI is InChI=1S/C19H18ClN5O4/c1-10-15(8-5-13(9-21)16(10)20)22-17(11(2)26)19(28)24-23-18(27)12-3-6-14(25-29)7-4-12/h3-8,11,17,22,26H,1-2H3,(H,23,27)(H,24,28)/t11-,17?/m0/s1.
What are the key properties of N'-[(3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-nitrosobenzohydrazide?
N'-[(3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-nitrosobenzohydrazide has a molecular weight of 415.84 g/mol, XLogP of 2.54, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-nitrosobenzohydrazide is sourced from PubChem (CID 88908450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).