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

C19H16ClN5O3 — CID 91308232

IUPACN-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide
SMILESCc1c(NC(CO)C(=O)N(N)C(=O)c2ccc(C#N)cc2)ccc(C#N)c1Cl
InChIInChI=1S/C19H16ClN5O3/c1-11-15(7-6-14(9-22)17(11)20)24-16(10-26)19(28)25(23)18(27)13-4-2-12(8-21)3-5-13/h2-7,16,24,26H,10,23H2,1H3
InChIKeyZJIFFBYYUMQKPV-UHFFFAOYSA-N
MW397.82 g/mol
LogP1.71
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 91308232) 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 CID91308232
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)N(N)C(=O)c2ccc(C#N)cc2)ccc(C#N)c1Cl
InChIInChI=1S/C19H16ClN5O3/c1-11-15(7-6-14(9-22)17(11)20)24-16(10-26)19(28)25(23)18(27)13-4-2-12(8-21)3-5-13/h2-7,16,24,26H,10,23H2,1H3
InChIKeyZJIFFBYYUMQKPV-UHFFFAOYSA-N
XLogP1.71
TPSA143.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide
CID 67006268
4-chloro-N-[(2R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxy-3-methylbutanoyl]benzohydrazide
CID 66625450
N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-methylsulfonylbenzohydrazide
CID 77166003
N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-[(4-methoxyphenyl)methoxy]benzohydrazide
CID 91208225
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-cyanobenzohydrazide
CID 67006999
4-cyano-N'-[2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxypropanoyl]benzohydrazide
CID 70671857
2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile
CID 126600350
2-chloro-4-(2,3-dihydroxypropylamino)-3-methylbenzonitrile
CID 126600352
2-chloro-4-[[2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-3-methylbenzonitrile
CID 67006431
2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxypropanoic acid
CID 66980985
methyl 2-(4-cyanoanilino)-3-hydroxypropanoate
CID 62005114
(2R,3S)-3-butoxy-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluorobutanoic acid
CID 67531076

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 91308232) 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)N(N)C(=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 ZJIFFBYYUMQKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O3/c1-11-15(7-6-14(9-22)17(11)20)24-16(10-26)19(28)25(23)18(27)13-4-2-12(8-21)3-5-13/h2-7,16,24,26H,10,23H2,1H3.
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 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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 91308232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).