N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide

C19H16ClN5O3 — CID 67006268

IUPACN'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide
SMILESCc1c(NC(CO)C(=O)NNC(=O)c2ccc(C#N)cc2)ccc(C#N)c1Cl
InChIInChI=1S/C19H16ClN5O3/c1-11-15(7-6-14(9-22)17(11)20)23-16(10-26)19(28)25-24-18(27)13-4-2-12(8-21)3-5-13/h2-7,16,23,26H,10H2,1H3,(H,24,27)(H,25,28)
InChIKeyATOHFHBEKZPXPI-UHFFFAOYSA-N
MW397.82 g/mol
LogP1.63
Rot. Bonds5

About N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide

N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide (PubChem CID 67006268) has the molecular formula C19H16ClN5O3 and a molecular weight of 397.82 g/mol. Its IUPAC name is N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide.

Molecular Properties

Compound NameN'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide
PubChem CID67006268
Molecular FormulaC19H16ClN5O3
Molecular Weight397.82 g/mol
Exact Mass397.09
IUPAC NameN'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide
SMILESCc1c(NC(CO)C(=O)NNC(=O)c2ccc(C#N)cc2)ccc(C#N)c1Cl
InChIInChI=1S/C19H16ClN5O3/c1-11-15(7-6-14(9-22)17(11)20)23-16(10-26)19(28)25-24-18(27)13-4-2-12(8-21)3-5-13/h2-7,16,23,26H,10H2,1H3,(H,24,27)(H,25,28)
InChIKeyATOHFHBEKZPXPI-UHFFFAOYSA-N
XLogP1.63
TPSA138.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide 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

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]-4-cyanobenzohydrazide
CID 67006999
N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide
CID 91308232
N'-[(3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-nitrosobenzohydrazide
CID 88908450
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
2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile
CID 126600350
2-chloro-4-(2,3-dihydroxypropylamino)-3-methylbenzonitrile
CID 126600352
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-hydroxybutanoyl]-3-methoxybenzohydrazide
CID 77165951
N'-(4-tert-butylbenzoyl)-4-cyanobenzohydrazide
CID 7980032
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

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide?
The IUPAC name of N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide (CID 67006268) is N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide.
What is the SMILES notation for N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide?
The canonical SMILES for N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide is Cc1c(NC(CO)C(=O)NNC(=O)c2ccc(C#N)cc2)ccc(C#N)c1Cl.
What is the InChIKey of N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide?
The InChIKey is ATOHFHBEKZPXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O3/c1-11-15(7-6-14(9-22)17(11)20)23-16(10-26)19(28)25-24-18(27)13-4-2-12(8-21)3-5-13/h2-7,16,23,26H,10H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide?
N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide has a molecular weight of 397.82 g/mol, XLogP of 1.63, 5 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-hydroxypropanoyl]-4-cyanobenzohydrazide is sourced from PubChem (CID 67006268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).