N-[6-[4-(2-amino-2-hydroxyiminoethyl)phenoxy]-3-pyridinyl]-3,4-dichlorobenzamide

C20H16Cl2N4O3 — CID 86616532

IUPACN-[6-[4-(2-amino-2-hydroxyiminoethyl)phenoxy]-3-pyridinyl]-3,4-dichlorobenzamide
SMILESNC(Cc1ccc(Oc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cn2)cc1)=NO
InChIInChI=1S/C20H16Cl2N4O3/c21-16-7-3-13(10-17(16)22)20(27)25-14-4-8-19(24-11-14)29-15-5-1-12(2-6-15)9-18(23)26-28/h1-8,10-11,28H,9H2,(H2,23,26)(H,25,27)
InChIKeyYTYAWURUQVHPEQ-UHFFFAOYSA-N
MW431.28 g/mol
LogP4.72
Rot. Bonds6

About N-[6-[4-(2-amino-2-hydroxyiminoethyl)phenoxy]-3-pyridinyl]-3,4-dichlorobenzamide

N-[6-[4-(2-amino-2-hydroxyiminoethyl)phenoxy]-3-pyridinyl]-3,4-dichlorobenzamide (PubChem CID 86616532) has the molecular formula C20H16Cl2N4O3 and a molecular weight of 431.28 g/mol. Its IUPAC name is N-[6-[4-(2-amino-2-hydroxyiminoethyl)phenoxy]-3-pyridinyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[6-[4-(2-amino-2-hydroxyiminoethyl)phenoxy]-3-pyridinyl]-3,4-dichlorobenzamide
PubChem CID86616532
Molecular FormulaC20H16Cl2N4O3
Molecular Weight431.28 g/mol
Exact Mass430.06
IUPAC NameN-[6-[4-(2-amino-2-hydroxyiminoethyl)phenoxy]-3-pyridinyl]-3,4-dichlorobenzamide
SMILESNC(Cc1ccc(Oc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cn2)cc1)=NO
InChIInChI=1S/C20H16Cl2N4O3/c21-16-7-3-13(10-17(16)22)20(27)25-14-4-8-19(24-11-14)29-15-5-1-12(2-6-15)9-18(23)26-28/h1-8,10-11,28H,9H2,(H2,23,26)(H,25,27)
InChIKeyYTYAWURUQVHPEQ-UHFFFAOYSA-N
XLogP4.72
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[4-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]phenyl]pentanoate
CID 68525138
2-[[4-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]phenyl]methylamino]butanoic acid
CID 68527065
3,4-dichloro-N-[6-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-3-pyridinyl]benzamide
CID 68527291
2-[[3-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]phenyl]methylamino]acetic acid
CID 69191827
3,4-dichloro-N-[6-[4-[[2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl]amino]phenoxy]-3-pyridinyl]benzamide
CID 87483944
3,4-dichloro-N-[6-[4-(3-ethenyl-1,3-dimethylcyclopentyl)phenoxy]-3-pyridinyl]benzamide
CID 143481862
2-[[4-[[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl]oxy]-3-ethoxyphenyl]methyl]butanoic acid
CID 141132288
6-amino-5-chloro-N-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyridine-3-carboxamide
CID 166216580
N-[4-[(2E)-2-amino-2-hydroxyiminoethyl]phenyl]-5-fluoropyridine-2-carboxamide
CID 104639473
3,4-dichloro-N-[6-[(1-ethoxy-3H-inden-4-yl)oxy]-3-pyridinyl]benzamide
CID 18673945
6-[4-(2-oxopropyl)phenoxy]pyridine-3-carboxamide
CID 22087205
3-bromo-4-chloro-N-(6-ethoxy-3-pyridinyl)benzamide
CID 107999600

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2-amino-2-hydroxyiminoethyl)phenoxy]-3-pyridinyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[6-[4-(2-amino-2-hydroxyiminoethyl)phenoxy]-3-pyridinyl]-3,4-dichlorobenzamide (CID 86616532) is N-[6-[4-(2-amino-2-hydroxyiminoethyl)phenoxy]-3-pyridinyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[6-[4-(2-amino-2-hydroxyiminoethyl)phenoxy]-3-pyridinyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[6-[4-(2-amino-2-hydroxyiminoethyl)phenoxy]-3-pyridinyl]-3,4-dichlorobenzamide is NC(Cc1ccc(Oc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cn2)cc1)=NO.
What is the InChIKey of N-[6-[4-(2-amino-2-hydroxyiminoethyl)phenoxy]-3-pyridinyl]-3,4-dichlorobenzamide?
The InChIKey is YTYAWURUQVHPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O3/c21-16-7-3-13(10-17(16)22)20(27)25-14-4-8-19(24-11-14)29-15-5-1-12(2-6-15)9-18(23)26-28/h1-8,10-11,28H,9H2,(H2,23,26)(H,25,27).
What are the key properties of N-[6-[4-(2-amino-2-hydroxyiminoethyl)phenoxy]-3-pyridinyl]-3,4-dichlorobenzamide?
N-[6-[4-(2-amino-2-hydroxyiminoethyl)phenoxy]-3-pyridinyl]-3,4-dichlorobenzamide has a molecular weight of 431.28 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(2-amino-2-hydroxyiminoethyl)phenoxy]-3-pyridinyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 86616532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).