N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide

C29H27BrN2O5 — CID 126308931

IUPACN-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3cccc4ccccc34)c(OC)c2)cc1OC
InChIInChI=1S/C29H27BrN2O5/c1-4-36-25-13-12-21(16-26(25)34-2)29(33)32-31-17-19-14-24(30)28(27(15-19)35-3)37-18-22-10-7-9-20-8-5-6-11-23(20)22/h5-17H,4,18H2,1-3H3,(H,32,33)/b31-17+
InChIKeyKHIRFSKRARUQNK-KBVAKVRCSA-N
MW563.45 g/mol
LogP6.36
Rot. Bonds10

About N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide

N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide (PubChem CID 126308931) has the molecular formula C29H27BrN2O5 and a molecular weight of 563.45 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
PubChem CID126308931
Molecular FormulaC29H27BrN2O5
Molecular Weight563.45 g/mol
Exact Mass562.11
IUPAC NameN-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3cccc4ccccc34)c(OC)c2)cc1OC
InChIInChI=1S/C29H27BrN2O5/c1-4-36-25-13-12-21(16-26(25)34-2)29(33)32-31-17-19-14-24(30)28(27(15-19)35-3)37-18-22-10-7-9-20-8-5-6-11-23(20)22/h5-17H,4,18H2,1-3H3,(H,32,33)/b31-17+
InChIKeyKHIRFSKRARUQNK-KBVAKVRCSA-N
XLogP6.36
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.45
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126322899
4-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
CID 126373594
N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126315248
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126332037
N-[(E)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126312478
N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126330028
N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126332084
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-prop-2-enoxybenzamide
CID 126317583
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126320857
N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126338783
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126321980
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide?
The IUPAC name of N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide (CID 126308931) is N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide?
The canonical SMILES for N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide is CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3cccc4ccccc34)c(OC)c2)cc1OC.
What is the InChIKey of N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide?
The InChIKey is KHIRFSKRARUQNK-KBVAKVRCSA-N. The full InChI is InChI=1S/C29H27BrN2O5/c1-4-36-25-13-12-21(16-26(25)34-2)29(33)32-31-17-19-14-24(30)28(27(15-19)35-3)37-18-22-10-7-9-20-8-5-6-11-23(20)22/h5-17H,4,18H2,1-3H3,(H,32,33)/b31-17+.
What are the key properties of N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide?
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide has a molecular weight of 563.45 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide is sourced from PubChem (CID 126308931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).