N-[(E)-[5-chloro-2-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]-2-hydroxybenzamide

C20H23ClN4O3 — CID 177468349

IUPACN-[(E)-[5-chloro-2-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]-2-hydroxybenzamide
SMILESCN1CCN(Cc2cc(Cl)cc(/C=N/NC(=O)c3ccccc3O)c2O)CC1
InChIInChI=1S/C20H23ClN4O3/c1-24-6-8-25(9-7-24)13-15-11-16(21)10-14(19(15)27)12-22-23-20(28)17-4-2-3-5-18(17)26/h2-5,10-12,26-27H,6-9,13H2,1H3,(H,23,28)/b22-12+
InChIKeyJWCFGEIJDVREPN-WSDLNYQXSA-N
MW402.88 g/mol
LogP2.26
Rot. Bonds5

About N-[(E)-[5-chloro-2-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]-2-hydroxybenzamide

N-[(E)-[5-chloro-2-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]-2-hydroxybenzamide (PubChem CID 177468349) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is N-[(E)-[5-chloro-2-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-[5-chloro-2-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]-2-hydroxybenzamide
PubChem CID177468349
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC NameN-[(E)-[5-chloro-2-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]-2-hydroxybenzamide
SMILESCN1CCN(Cc2cc(Cl)cc(/C=N/NC(=O)c3ccccc3O)c2O)CC1
InChIInChI=1S/C20H23ClN4O3/c1-24-6-8-25(9-7-24)13-15-11-16(21)10-14(19(15)27)12-22-23-20(28)17-4-2-3-5-18(17)26/h2-5,10-12,26-27H,6-9,13H2,1H3,(H,23,28)/b22-12+
InChIKeyJWCFGEIJDVREPN-WSDLNYQXSA-N
XLogP2.26
TPSA88.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 135641867
cobalt(2+);bis(2,4-dichloro-6-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenolate)
CID 5386751
copper bis([2,4-dichloro-6-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl]oxidanium)
CID 50910310
N-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-methylbenzamide
CID 137069281
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 126055864
N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-iodobenzamide
CID 615778
2-hydroxy-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 135715804
N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-fluorobenzamide
CID 137127853
N-[(3,4-dichloro-2-hydroxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 137095074
2-hydroxy-N-[(Z)-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylideneamino]benzamide
CID 136717930
2-bromo-N-[(5-chloro-3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 139301919
3,5-dichloro-2-hydroxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135578608

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-chloro-2-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]-2-hydroxybenzamide?
The IUPAC name of N-[(E)-[5-chloro-2-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]-2-hydroxybenzamide (CID 177468349) is N-[(E)-[5-chloro-2-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]-2-hydroxybenzamide.
What is the SMILES notation for N-[(E)-[5-chloro-2-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]-2-hydroxybenzamide?
The canonical SMILES for N-[(E)-[5-chloro-2-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]-2-hydroxybenzamide is CN1CCN(Cc2cc(Cl)cc(/C=N/NC(=O)c3ccccc3O)c2O)CC1.
What is the InChIKey of N-[(E)-[5-chloro-2-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]-2-hydroxybenzamide?
The InChIKey is JWCFGEIJDVREPN-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-24-6-8-25(9-7-24)13-15-11-16(21)10-14(19(15)27)12-22-23-20(28)17-4-2-3-5-18(17)26/h2-5,10-12,26-27H,6-9,13H2,1H3,(H,23,28)/b22-12+.
What are the key properties of N-[(E)-[5-chloro-2-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]-2-hydroxybenzamide?
N-[(E)-[5-chloro-2-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]-2-hydroxybenzamide has a molecular weight of 402.88 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-chloro-2-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]-2-hydroxybenzamide is sourced from PubChem (CID 177468349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).