N-[(E)-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide

C22H17ClN4O5 — CID 126272778

IUPACN-[(E)-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
SMILESO=C(COc1ccccc1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccccc1Cl
InChIInChI=1S/C22H17ClN4O5/c23-18-9-2-3-10-19(18)25-21(28)14-32-20-11-4-1-6-16(20)13-24-26-22(29)15-7-5-8-17(12-15)27(30)31/h1-13H,14H2,(H,25,28)(H,26,29)/b24-13+
InChIKeyKGEADRVVXYTLSD-ZMOGYAJESA-N
MW452.85 g/mol
LogP4.03
Rot. Bonds8

About N-[(E)-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide

N-[(E)-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide (PubChem CID 126272778) has the molecular formula C22H17ClN4O5 and a molecular weight of 452.85 g/mol. Its IUPAC name is N-[(E)-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
PubChem CID126272778
Molecular FormulaC22H17ClN4O5
Molecular Weight452.85 g/mol
Exact Mass452.09
IUPAC NameN-[(E)-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
SMILESO=C(COc1ccccc1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccccc1Cl
InChIInChI=1S/C22H17ClN4O5/c23-18-9-2-3-10-19(18)25-21(28)14-32-20-11-4-1-6-16(20)13-24-26-22(29)15-7-5-8-17(12-15)27(30)31/h1-13H,14H2,(H,25,28)(H,26,29)/b24-13+
InChIKeyKGEADRVVXYTLSD-ZMOGYAJESA-N
XLogP4.03
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126257388
N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-nitrobenzamide
CID 126271040
N-[(E)-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126265636
N-[(E)-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126263395
N-[(E)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126271725
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 6305635
N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide
CID 126255697
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126265070
N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide
CID 126257004
N'-[(Z)-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126265929
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126278176

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide (CID 126272778) is N-[(E)-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide is O=C(COc1ccccc1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccccc1Cl.
What is the InChIKey of N-[(E)-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide?
The InChIKey is KGEADRVVXYTLSD-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H17ClN4O5/c23-18-9-2-3-10-19(18)25-21(28)14-32-20-11-4-1-6-16(20)13-24-26-22(29)15-7-5-8-17(12-15)27(30)31/h1-13H,14H2,(H,25,28)(H,26,29)/b24-13+.
What are the key properties of N-[(E)-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide?
N-[(E)-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide has a molecular weight of 452.85 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 126272778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).