N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide

C23H19ClN4O5 — CID 126267751

IUPACN-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
SMILESCc1cccc(NC(=O)COc2ccc(Cl)cc2/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H19ClN4O5/c1-15-3-2-4-19(11-15)26-22(29)14-33-21-10-7-18(24)12-17(21)13-25-27-23(30)16-5-8-20(9-6-16)28(31)32/h2-13H,14H2,1H3,(H,26,29)(H,27,30)/b25-13+
InChIKeyDUIDPEOVSJBYBZ-DHRITJCHSA-N
MW466.88 g/mol
LogP4.34
Rot. Bonds8

About N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide

N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide (PubChem CID 126267751) has the molecular formula C23H19ClN4O5 and a molecular weight of 466.88 g/mol. Its IUPAC name is N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
PubChem CID126267751
Molecular FormulaC23H19ClN4O5
Molecular Weight466.88 g/mol
Exact Mass466.10
IUPAC NameN-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
SMILESCc1cccc(NC(=O)COc2ccc(Cl)cc2/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H19ClN4O5/c1-15-3-2-4-19(11-15)26-22(29)14-33-21-10-7-18(24)12-17(21)13-25-27-23(30)16-5-8-20(9-6-16)28(31)32/h2-13H,14H2,1H3,(H,26,29)(H,27,30)/b25-13+
InChIKeyDUIDPEOVSJBYBZ-DHRITJCHSA-N
XLogP4.34
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.88
LogP ≤ 54.34
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)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide
CID 126257004
N-[(E)-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126263395
N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126329764
N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126259967
N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-methylbenzamide
CID 126274347
N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide
CID 126256356
N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126331011
N-[(E)-[3-chloro-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126269814
N-[(E)-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126261404
2-[4-chloro-2-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126232497
4-chloro-N-[(E)-[5-chloro-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126272223
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126267673

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide (CID 126267751) is N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide is Cc1cccc(NC(=O)COc2ccc(Cl)cc2/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide?
The InChIKey is DUIDPEOVSJBYBZ-DHRITJCHSA-N. The full InChI is InChI=1S/C23H19ClN4O5/c1-15-3-2-4-19(11-15)26-22(29)14-33-21-10-7-18(24)12-17(21)13-25-27-23(30)16-5-8-20(9-6-16)28(31)32/h2-13H,14H2,1H3,(H,26,29)(H,27,30)/b25-13+.
What are the key properties of N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide?
N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide has a molecular weight of 466.88 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 126267751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).