N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-[(4-methoxyphenyl)methoxy]benzohydrazide

C27H27ClN4O5 — CID 91208225

IUPACN-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-[(4-methoxyphenyl)methoxy]benzohydrazide
SMILESCOc1ccc(COc2ccc(C(=O)N(N)C(=O)C(Nc3ccc(C#N)c(Cl)c3C)C(C)O)cc2)cc1
InChIInChI=1S/C27H27ClN4O5/c1-16-23(13-8-20(14-29)24(16)28)31-25(17(2)33)27(35)32(30)26(34)19-6-11-22(12-7-19)37-15-18-4-9-21(36-3)10-5-18/h4-13,17,25,31,33H,15,30H2,1-3H3
InChIKeyNOWWIWSDSVCTLU-UHFFFAOYSA-N
MW522.99 g/mol
LogP3.81
Rot. Bonds9

About N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-[(4-methoxyphenyl)methoxy]benzohydrazide

N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-[(4-methoxyphenyl)methoxy]benzohydrazide (PubChem CID 91208225) has the molecular formula C27H27ClN4O5 and a molecular weight of 522.99 g/mol. Its IUPAC name is N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-[(4-methoxyphenyl)methoxy]benzohydrazide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-[(4-methoxyphenyl)methoxy]benzohydrazide
PubChem CID91208225
Molecular FormulaC27H27ClN4O5
Molecular Weight522.99 g/mol
Exact Mass522.17
IUPAC NameN-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-[(4-methoxyphenyl)methoxy]benzohydrazide
SMILESCOc1ccc(COc2ccc(C(=O)N(N)C(=O)C(Nc3ccc(C#N)c(Cl)c3C)C(C)O)cc2)cc1
InChIInChI=1S/C27H27ClN4O5/c1-16-23(13-8-20(14-29)24(16)28)31-25(17(2)33)27(35)32(30)26(34)19-6-11-22(12-7-19)37-15-18-4-9-21(36-3)10-5-18/h4-13,17,25,31,33H,15,30H2,1-3H3
InChIKeyNOWWIWSDSVCTLU-UHFFFAOYSA-N
XLogP3.81
TPSA137.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

Analyze N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-[(4-methoxyphenyl)methoxy]benzohydrazide with MolForge

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Related Compounds

N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide
CID 77165951
1-[4-(hydroxymethyl)phenyl]ethenyl (1Z,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanehydrazonate
CID 89160891
(4-cyanophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568289
2-chloro-4-[[(1R,2S)-2-hydroxy-1-[5-(4-methoxyphenyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]propyl]amino]-3-methylbenzonitrile
CID 70986256
5-hydroxy-2-[(4-methoxyphenyl)methoxy]benzonitrile
CID 71661271
4-[[5-[(3,5-dimethoxyphenyl)methoxy]-2,4-bis(4-methylbenzoyl)phenoxy]methyl]benzonitrile
CID 11758449
4-cyano-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 23508555
4-[(4-cyanophenoxy)methyl]benzamide
CID 11831905
4-[(4-methoxyphenoxy)methyl]-N-methyl-N-phenylbenzamide
CID 122195803
2-(4-cyanophenoxy)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 51155118
4-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 7101920
1-[4-[(4-methoxyphenyl)methoxy]phenyl]butan-1-one
CID 134129695

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-[(4-methoxyphenyl)methoxy]benzohydrazide?
The IUPAC name of N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-[(4-methoxyphenyl)methoxy]benzohydrazide (CID 91208225) is N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-[(4-methoxyphenyl)methoxy]benzohydrazide.
What is the SMILES notation for N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-[(4-methoxyphenyl)methoxy]benzohydrazide?
The canonical SMILES for N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-[(4-methoxyphenyl)methoxy]benzohydrazide is COc1ccc(COc2ccc(C(=O)N(N)C(=O)C(Nc3ccc(C#N)c(Cl)c3C)C(C)O)cc2)cc1.
What is the InChIKey of N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-[(4-methoxyphenyl)methoxy]benzohydrazide?
The InChIKey is NOWWIWSDSVCTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O5/c1-16-23(13-8-20(14-29)24(16)28)31-25(17(2)33)27(35)32(30)26(34)19-6-11-22(12-7-19)37-15-18-4-9-21(36-3)10-5-18/h4-13,17,25,31,33H,15,30H2,1-3H3.
What are the key properties of N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-[(4-methoxyphenyl)methoxy]benzohydrazide?
N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-[(4-methoxyphenyl)methoxy]benzohydrazide has a molecular weight of 522.99 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-[(4-methoxyphenyl)methoxy]benzohydrazide is sourced from PubChem (CID 91208225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).