4-chloro-N-[(2R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxy-3-methylbutanoyl]benzohydrazide

C20H20Cl2N4O3 — CID 66625450

IUPAC4-chloro-N-[(2R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxy-3-methylbutanoyl]benzohydrazide
SMILESCc1c(N[C@@H](C(=O)N(N)C(=O)c2ccc(Cl)cc2)C(C)(C)O)ccc(C#N)c1Cl
InChIInChI=1S/C20H20Cl2N4O3/c1-11-15(9-6-13(10-23)16(11)22)25-17(20(2,3)29)19(28)26(24)18(27)12-4-7-14(21)8-5-12/h4-9,17,25,29H,24H2,1-3H3/t17-/m0/s1
InChIKeyQUUSUBYUFPRQGB-KRWDZBQOSA-N
MW435.31 g/mol
LogP3.27
Rot. Bonds5

About 4-chloro-N-[(2R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxy-3-methylbutanoyl]benzohydrazide

4-chloro-N-[(2R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxy-3-methylbutanoyl]benzohydrazide (PubChem CID 66625450) has the molecular formula C20H20Cl2N4O3 and a molecular weight of 435.31 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxy-3-methylbutanoyl]benzohydrazide.

Molecular Properties

Compound Name4-chloro-N-[(2R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxy-3-methylbutanoyl]benzohydrazide
PubChem CID66625450
Molecular FormulaC20H20Cl2N4O3
Molecular Weight435.31 g/mol
Exact Mass434.09
IUPAC Name4-chloro-N-[(2R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxy-3-methylbutanoyl]benzohydrazide
SMILESCc1c(N[C@@H](C(=O)N(N)C(=O)c2ccc(Cl)cc2)C(C)(C)O)ccc(C#N)c1Cl
InChIInChI=1S/C20H20Cl2N4O3/c1-11-15(9-6-13(10-23)16(11)22)25-17(20(2,3)29)19(28)26(24)18(27)12-4-7-14(21)8-5-12/h4-9,17,25,29H,24H2,1-3H3/t17-/m0/s1
InChIKeyQUUSUBYUFPRQGB-KRWDZBQOSA-N
XLogP3.27
TPSA119.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 91308232
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
N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide
CID 67006268
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide
CID 67006463
N'-[(3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-nitrosobenzohydrazide
CID 88908450
4-chloro-N-(2,2-diethoxyacetyl)benzohydrazide
CID 166732224
(2R,3S)-3-butoxy-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluorobutanoic acid
CID 67531076
2-chloro-4-[[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]amino]-3-methylbenzonitrile
CID 67007036
N-tert-butyl-4-chlorobenzohydrazide
CID 15617780
3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide
CID 67006524

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxy-3-methylbutanoyl]benzohydrazide?
The IUPAC name of 4-chloro-N-[(2R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxy-3-methylbutanoyl]benzohydrazide (CID 66625450) is 4-chloro-N-[(2R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxy-3-methylbutanoyl]benzohydrazide.
What is the SMILES notation for 4-chloro-N-[(2R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxy-3-methylbutanoyl]benzohydrazide?
The canonical SMILES for 4-chloro-N-[(2R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxy-3-methylbutanoyl]benzohydrazide is Cc1c(N[C@@H](C(=O)N(N)C(=O)c2ccc(Cl)cc2)C(C)(C)O)ccc(C#N)c1Cl.
What is the InChIKey of 4-chloro-N-[(2R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxy-3-methylbutanoyl]benzohydrazide?
The InChIKey is QUUSUBYUFPRQGB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20Cl2N4O3/c1-11-15(9-6-13(10-23)16(11)22)25-17(20(2,3)29)19(28)26(24)18(27)12-4-7-14(21)8-5-12/h4-9,17,25,29H,24H2,1-3H3/t17-/m0/s1.
What are the key properties of 4-chloro-N-[(2R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxy-3-methylbutanoyl]benzohydrazide?
4-chloro-N-[(2R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxy-3-methylbutanoyl]benzohydrazide has a molecular weight of 435.31 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxy-3-methylbutanoyl]benzohydrazide is sourced from PubChem (CID 66625450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).