1-[4-(hydroxymethyl)phenyl]ethenyl (1Z,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanehydrazonate

C21H23ClN4O3 — CID 89160891

IUPAC1-[4-(hydroxymethyl)phenyl]ethenyl (1Z,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanehydrazonate
SMILESC=C(O/C(=N\N)C(Nc1ccc(C#N)c(Cl)c1C)[C@H](C)O)c1ccc(CO)cc1
InChIInChI=1S/C21H23ClN4O3/c1-12-18(9-8-17(10-23)19(12)22)25-20(13(2)28)21(26-24)29-14(3)16-6-4-15(11-27)5-7-16/h4-9,13,20,25,27-28H,3,11,24H2,1-2H3/b26-21-/t13-,20?/m0/s1
InChIKeyRLTNZAVFXDZALT-JGLCPZMRSA-N
MW414.89 g/mol
LogP3.13
Rot. Bonds7

About 1-[4-(hydroxymethyl)phenyl]ethenyl (1Z,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanehydrazonate

1-[4-(hydroxymethyl)phenyl]ethenyl (1Z,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanehydrazonate (PubChem CID 89160891) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)phenyl]ethenyl (1Z,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanehydrazonate.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)phenyl]ethenyl (1Z,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanehydrazonate
PubChem CID89160891
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name1-[4-(hydroxymethyl)phenyl]ethenyl (1Z,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanehydrazonate
SMILESC=C(O/C(=N\N)C(Nc1ccc(C#N)c(Cl)c1C)[C@H](C)O)c1ccc(CO)cc1
InChIInChI=1S/C21H23ClN4O3/c1-12-18(9-8-17(10-23)19(12)22)25-20(13(2)28)21(26-24)29-14(3)16-6-4-15(11-27)5-7-16/h4-9,13,20,25,27-28H,3,11,24H2,1-2H3/b26-21-/t13-,20?/m0/s1
InChIKeyRLTNZAVFXDZALT-JGLCPZMRSA-N
XLogP3.13
TPSA123.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[[2-hydroxy-1-[5-[4-(hydroxymethyl)phenyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile
CID 77165927
N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-[(4-methoxyphenyl)methoxy]benzohydrazide
CID 91208225
N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-methylsulfonylbenzohydrazide
CID 77166003
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)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide
CID 67006463
2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile
CID 126600350
2-chloro-4-(2,3-dihydroxypropylamino)-3-methylbenzonitrile
CID 126600352
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'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide
CID 77165951
3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide
CID 67006524
2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propyl]amino]-3-methylbenzonitrile
CID 166045132

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)phenyl]ethenyl (1Z,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanehydrazonate?
The IUPAC name of 1-[4-(hydroxymethyl)phenyl]ethenyl (1Z,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanehydrazonate (CID 89160891) is 1-[4-(hydroxymethyl)phenyl]ethenyl (1Z,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanehydrazonate.
What is the SMILES notation for 1-[4-(hydroxymethyl)phenyl]ethenyl (1Z,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanehydrazonate?
The canonical SMILES for 1-[4-(hydroxymethyl)phenyl]ethenyl (1Z,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanehydrazonate is C=C(O/C(=N\N)C(Nc1ccc(C#N)c(Cl)c1C)[C@H](C)O)c1ccc(CO)cc1.
What is the InChIKey of 1-[4-(hydroxymethyl)phenyl]ethenyl (1Z,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanehydrazonate?
The InChIKey is RLTNZAVFXDZALT-JGLCPZMRSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-12-18(9-8-17(10-23)19(12)22)25-20(13(2)28)21(26-24)29-14(3)16-6-4-15(11-27)5-7-16/h4-9,13,20,25,27-28H,3,11,24H2,1-2H3/b26-21-/t13-,20?/m0/s1.
What are the key properties of 1-[4-(hydroxymethyl)phenyl]ethenyl (1Z,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanehydrazonate?
1-[4-(hydroxymethyl)phenyl]ethenyl (1Z,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanehydrazonate has a molecular weight of 414.89 g/mol, XLogP of 3.13, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)phenyl]ethenyl (1Z,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanehydrazonate is sourced from PubChem (CID 89160891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).