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

C31H31BrN2O5 — CID 126322899

IUPACN-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3cccc4ccccc34)c(OC)c2)cc1OCC
InChIInChI=1S/C31H31BrN2O5/c1-4-15-38-27-14-13-23(18-28(27)37-5-2)31(35)34-33-19-21-16-26(32)30(29(17-21)36-3)39-20-24-11-8-10-22-9-6-7-12-25(22)24/h6-14,16-19H,4-5,15,20H2,1-3H3,(H,34,35)/b33-19+
InChIKeyMYMJFKCJARBANI-HNSNBQBZSA-N
MW591.50 g/mol
LogP7.14
Rot. Bonds12

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

N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide (PubChem CID 126322899) has the molecular formula C31H31BrN2O5 and a molecular weight of 591.50 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
PubChem CID126322899
Molecular FormulaC31H31BrN2O5
Molecular Weight591.50 g/mol
Exact Mass590.14
IUPAC NameN-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3cccc4ccccc34)c(OC)c2)cc1OCC
InChIInChI=1S/C31H31BrN2O5/c1-4-15-38-27-14-13-23(18-28(27)37-5-2)31(35)34-33-19-21-16-26(32)30(29(17-21)36-3)39-20-24-11-8-10-22-9-6-7-12-25(22)24/h6-14,16-19H,4-5,15,20H2,1-3H3,(H,34,35)/b33-19+
InChIKeyMYMJFKCJARBANI-HNSNBQBZSA-N
XLogP7.14
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.50
LogP ≤ 57.14
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]-4-ethoxy-3-methoxybenzamide
CID 126308931
N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126324551
N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126315248
4-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
CID 126373594
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-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126330861
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-prop-2-enoxybenzamide
CID 126317583
N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126324272
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126320789
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?
The IUPAC name of N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide (CID 126322899) is N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?
The canonical SMILES for N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3cccc4ccccc34)c(OC)c2)cc1OCC.
What is the InChIKey of N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?
The InChIKey is MYMJFKCJARBANI-HNSNBQBZSA-N. The full InChI is InChI=1S/C31H31BrN2O5/c1-4-15-38-27-14-13-23(18-28(27)37-5-2)31(35)34-33-19-21-16-26(32)30(29(17-21)36-3)39-20-24-11-8-10-22-9-6-7-12-25(22)24/h6-14,16-19H,4-5,15,20H2,1-3H3,(H,34,35)/b33-19+.
What are the key properties of N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide has a molecular weight of 591.50 g/mol, XLogP of 7.14, 12 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]-3-ethoxy-4-propoxybenzamide is sourced from PubChem (CID 126322899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).