N-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-3,4-dihydroxy-5-methoxybenzamide

C17H17ClN2O5 — CID 137150625

IUPACN-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-3,4-dihydroxy-5-methoxybenzamide
SMILESCOc1cc(C(=O)NN=Cc2c(O)cc(C)c(Cl)c2C)cc(O)c1O
InChIInChI=1S/C17H17ClN2O5/c1-8-4-12(21)11(9(2)15(8)18)7-19-20-17(24)10-5-13(22)16(23)14(6-10)25-3/h4-7,21-23H,1-3H3,(H,20,24)
InChIKeyDNLUFPCRGDBZPR-UHFFFAOYSA-N
MW364.79 g/mol
LogP2.85
Rot. Bonds4

About N-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-3,4-dihydroxy-5-methoxybenzamide

N-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-3,4-dihydroxy-5-methoxybenzamide (PubChem CID 137150625) has the molecular formula C17H17ClN2O5 and a molecular weight of 364.79 g/mol. Its IUPAC name is N-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-3,4-dihydroxy-5-methoxybenzamide.

Molecular Properties

Compound NameN-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-3,4-dihydroxy-5-methoxybenzamide
PubChem CID137150625
Molecular FormulaC17H17ClN2O5
Molecular Weight364.79 g/mol
Exact Mass364.08
IUPAC NameN-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-3,4-dihydroxy-5-methoxybenzamide
SMILESCOc1cc(C(=O)NN=Cc2c(O)cc(C)c(Cl)c2C)cc(O)c1O
InChIInChI=1S/C17H17ClN2O5/c1-8-4-12(21)11(9(2)15(8)18)7-19-20-17(24)10-5-13(22)16(23)14(6-10)25-3/h4-7,21-23H,1-3H3,(H,20,24)
InChIKeyDNLUFPCRGDBZPR-UHFFFAOYSA-N
XLogP2.85
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]urea
CID 168533781
N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-trihydroxybenzamide
CID 3582011
4-chloro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 899702
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-4-hydroxy-3-methoxybenzamide
CID 872770
3,4,5-trimethoxy-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzamide
CID 5031020
N-[(Z)-(6-hydroxy-2,4-dimethoxy-3-nitrophenyl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 136908103
5-chloro-2-hydroxy-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide
CID 9297823
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 4613263
4-chloro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 6870625
4-chloro-N-[(4-hydroxy-2-methoxyphenyl)methylideneamino]benzamide
CID 691020
N-[(E)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]benzamide
CID 135615813
N-[(2,4-dichlorophenyl)methylideneamino]-3-hydroxy-4-methoxybenzamide
CID 123861498

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-3,4-dihydroxy-5-methoxybenzamide?
The IUPAC name of N-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-3,4-dihydroxy-5-methoxybenzamide (CID 137150625) is N-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-3,4-dihydroxy-5-methoxybenzamide.
What is the SMILES notation for N-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-3,4-dihydroxy-5-methoxybenzamide?
The canonical SMILES for N-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-3,4-dihydroxy-5-methoxybenzamide is COc1cc(C(=O)NN=Cc2c(O)cc(C)c(Cl)c2C)cc(O)c1O.
What is the InChIKey of N-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-3,4-dihydroxy-5-methoxybenzamide?
The InChIKey is DNLUFPCRGDBZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5/c1-8-4-12(21)11(9(2)15(8)18)7-19-20-17(24)10-5-13(22)16(23)14(6-10)25-3/h4-7,21-23H,1-3H3,(H,20,24).
What are the key properties of N-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-3,4-dihydroxy-5-methoxybenzamide?
N-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-3,4-dihydroxy-5-methoxybenzamide has a molecular weight of 364.79 g/mol, XLogP of 2.85, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-3,4-dihydroxy-5-methoxybenzamide is sourced from PubChem (CID 137150625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).