N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-chloro-4-methylbenzamide

C22H17BrClN3O4 — CID 126057498

IUPACN-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)cc1Cl
InChIInChI=1S/C22H17BrClN3O4/c1-14-2-6-17(11-20(14)24)22(28)26-25-12-16-5-9-21(19(23)10-16)31-13-15-3-7-18(8-4-15)27(29)30/h2-12H,13H2,1H3,(H,26,28)/b25-12-
InChIKeyILVXDBWIKJZNRY-ROTLSHHCSA-N
MW502.75 g/mol
LogP5.66
Rot. Bonds7

About N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-chloro-4-methylbenzamide

N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-chloro-4-methylbenzamide (PubChem CID 126057498) has the molecular formula C22H17BrClN3O4 and a molecular weight of 502.75 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-chloro-4-methylbenzamide
PubChem CID126057498
Molecular FormulaC22H17BrClN3O4
Molecular Weight502.75 g/mol
Exact Mass501.01
IUPAC NameN-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)cc1Cl
InChIInChI=1S/C22H17BrClN3O4/c1-14-2-6-17(11-20(14)24)22(28)26-25-12-16-5-9-21(19(23)10-16)31-13-15-3-7-18(8-4-15)27(29)30/h2-12H,13H2,1H3,(H,26,28)/b25-12-
InChIKeyILVXDBWIKJZNRY-ROTLSHHCSA-N
XLogP5.66
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.75
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-chloro-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126198633
N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506652
N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126328691
3-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126058582
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126323347
N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126321368
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329395
N-[(E)-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126270335
N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126199927
N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 124537180
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506655
N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309627

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-chloro-4-methylbenzamide?
The IUPAC name of N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-chloro-4-methylbenzamide (CID 126057498) is N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-chloro-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-chloro-4-methylbenzamide?
The canonical SMILES for N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-chloro-4-methylbenzamide is Cc1ccc(C(=O)N/N=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)cc1Cl.
What is the InChIKey of N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-chloro-4-methylbenzamide?
The InChIKey is ILVXDBWIKJZNRY-ROTLSHHCSA-N. The full InChI is InChI=1S/C22H17BrClN3O4/c1-14-2-6-17(11-20(14)24)22(28)26-25-12-16-5-9-21(19(23)10-16)31-13-15-3-7-18(8-4-15)27(29)30/h2-12H,13H2,1H3,(H,26,28)/b25-12-.
What are the key properties of N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-chloro-4-methylbenzamide?
N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-chloro-4-methylbenzamide has a molecular weight of 502.75 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-chloro-4-methylbenzamide is sourced from PubChem (CID 126057498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).