N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine

C28H27BrN2O4 — CID 99945039

IUPACN-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc(CN/N=C\c2cc(Br)c(OCc3cccc4ccccc34)c(OC)c2)cc1OC
InChIInChI=1S/C28H27BrN2O4/c1-32-25-12-11-19(14-26(25)33-2)16-30-31-17-20-13-24(29)28(27(15-20)34-3)35-18-22-9-6-8-21-7-4-5-10-23(21)22/h4-15,17,30H,16,18H2,1-3H3/b31-17-
InChIKeySMWGMJIMYPJBOZ-LJUMEUDFSA-N
MW535.44 g/mol
LogP6.33
Rot. Bonds10

About N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine

N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine (PubChem CID 99945039) has the molecular formula C28H27BrN2O4 and a molecular weight of 535.44 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
PubChem CID99945039
Molecular FormulaC28H27BrN2O4
Molecular Weight535.44 g/mol
Exact Mass534.12
IUPAC NameN-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc(CN/N=C\c2cc(Br)c(OCc3cccc4ccccc34)c(OC)c2)cc1OC
InChIInChI=1S/C28H27BrN2O4/c1-32-25-12-11-19(14-26(25)33-2)16-30-31-17-20-13-24(29)28(27(15-20)34-3)35-18-22-9-6-8-21-7-4-5-10-23(21)22/h4-15,17,30H,16,18H2,1-3H3/b31-17-
InChIKeySMWGMJIMYPJBOZ-LJUMEUDFSA-N
XLogP6.33
TPSA61.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.44
LogP ≤ 56.33
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)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245610
1-(3,4-dimethoxyphenyl)-N-[(Z)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]methanamine
CID 92658133
N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061286
N-[(Z)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945177
methyl 2-[2-bromo-4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 133169184
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945184
1-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(4-ethylphenyl)methanimine
CID 126207553
N-[(Z)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 98050135
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945077
2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]guanidine
CID 2716663
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245640
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126308931

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
The IUPAC name of N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine (CID 99945039) is N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine.
What is the SMILES notation for N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
The canonical SMILES for N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine is COc1ccc(CN/N=C\c2cc(Br)c(OCc3cccc4ccccc34)c(OC)c2)cc1OC.
What is the InChIKey of N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
The InChIKey is SMWGMJIMYPJBOZ-LJUMEUDFSA-N. The full InChI is InChI=1S/C28H27BrN2O4/c1-32-25-12-11-19(14-26(25)33-2)16-30-31-17-20-13-24(29)28(27(15-20)34-3)35-18-22-9-6-8-21-7-4-5-10-23(21)22/h4-15,17,30H,16,18H2,1-3H3/b31-17-.
What are the key properties of N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine has a molecular weight of 535.44 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine is sourced from PubChem (CID 99945039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).