N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide

C28H25BrN2O4 — CID 126315248

IUPACN-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)ccc1OC
InChIInChI=1S/C28H25BrN2O4/c1-3-34-27-16-21(12-14-26(27)33-2)28(32)31-30-17-19-11-13-25(24(29)15-19)35-18-22-9-6-8-20-7-4-5-10-23(20)22/h4-17H,3,18H2,1-2H3,(H,31,32)/b30-17+
InChIKeyBIIFCSIJADFDCM-OCSSWDANSA-N
MW533.42 g/mol
LogP6.35
Rot. Bonds9

About N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide

N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide (PubChem CID 126315248) has the molecular formula C28H25BrN2O4 and a molecular weight of 533.42 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
PubChem CID126315248
Molecular FormulaC28H25BrN2O4
Molecular Weight533.42 g/mol
Exact Mass532.10
IUPAC NameN-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)ccc1OC
InChIInChI=1S/C28H25BrN2O4/c1-3-34-27-16-21(12-14-26(27)33-2)28(32)31-30-17-19-11-13-25(24(29)15-19)35-18-22-9-6-8-20-7-4-5-10-23(20)22/h4-17H,3,18H2,1-2H3,(H,31,32)/b30-17+
InChIKeyBIIFCSIJADFDCM-OCSSWDANSA-N
XLogP6.35
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.42
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126330028
N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246141
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126308931
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126322899
N-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126376683
N-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2,4-dimethoxybenzamide
CID 126388440
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126309366
4-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
CID 126373594
N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-methylbenzamide
CID 96885250
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126332037
N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126332084
N-[(E)-[3-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126320496

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?
The IUPAC name of N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide (CID 126315248) is N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?
The canonical SMILES for N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide is CCOc1cc(C(=O)N/N=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)ccc1OC.
What is the InChIKey of N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?
The InChIKey is BIIFCSIJADFDCM-OCSSWDANSA-N. The full InChI is InChI=1S/C28H25BrN2O4/c1-3-34-27-16-21(12-14-26(27)33-2)28(32)31-30-17-19-11-13-25(24(29)15-19)35-18-22-9-6-8-20-7-4-5-10-23(20)22/h4-17H,3,18H2,1-2H3,(H,31,32)/b30-17+.
What are the key properties of N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?
N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide has a molecular weight of 533.42 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide is sourced from PubChem (CID 126315248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).