N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-methylphenyl)acetamide

C29H27BrN2O3 — CID 126369937

IUPACN-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-methylphenyl)acetamide
SMILESCCOc1cc(/C=N/NC(=O)Cc2ccc(C)cc2)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C29H27BrN2O3/c1-3-34-27-16-22(18-31-32-28(33)17-21-13-11-20(2)12-14-21)15-26(30)29(27)35-19-24-9-6-8-23-7-4-5-10-25(23)24/h4-16,18H,3,17,19H2,1-2H3,(H,32,33)/b31-18+
InChIKeyZDKQGTKXASFWAK-FDAWAROLSA-N
MW531.45 g/mol
LogP6.58
Rot. Bonds9

About N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-methylphenyl)acetamide

N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-methylphenyl)acetamide (PubChem CID 126369937) has the molecular formula C29H27BrN2O3 and a molecular weight of 531.45 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-methylphenyl)acetamide
PubChem CID126369937
Molecular FormulaC29H27BrN2O3
Molecular Weight531.45 g/mol
Exact Mass530.12
IUPAC NameN-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-methylphenyl)acetamide
SMILESCCOc1cc(/C=N/NC(=O)Cc2ccc(C)cc2)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C29H27BrN2O3/c1-3-34-27-16-22(18-31-32-28(33)17-21-13-11-20(2)12-14-21)15-26(30)29(27)35-19-24-9-6-8-23-7-4-5-10-25(23)24/h4-16,18H,3,17,19H2,1-2H3,(H,32,33)/b31-18+
InChIKeyZDKQGTKXASFWAK-FDAWAROLSA-N
XLogP6.58
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.45
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 3466078
N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061286
N-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-methylfuran-2-carboxamide
CID 4673051
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chlorophenyl)acetamide
CID 4548151
4-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
CID 126373594
N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 99944609
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126367562
2-(3,4-dimethylphenyl)-N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 6137985
2-(2,5-dimethylphenyl)-N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 126364397
N'-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(4-bromo-2-methylphenyl)oxamide
CID 4097113
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 126261909
(NE)-N-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydroxylamine
CID 6898110

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-methylphenyl)acetamide?
The IUPAC name of N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-methylphenyl)acetamide (CID 126369937) is N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-methylphenyl)acetamide.
What is the SMILES notation for N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-methylphenyl)acetamide?
The canonical SMILES for N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-methylphenyl)acetamide is CCOc1cc(/C=N/NC(=O)Cc2ccc(C)cc2)cc(Br)c1OCc1cccc2ccccc12.
What is the InChIKey of N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-methylphenyl)acetamide?
The InChIKey is ZDKQGTKXASFWAK-FDAWAROLSA-N. The full InChI is InChI=1S/C29H27BrN2O3/c1-3-34-27-16-22(18-31-32-28(33)17-21-13-11-20(2)12-14-21)15-26(30)29(27)35-19-24-9-6-8-23-7-4-5-10-25(23)24/h4-16,18H,3,17,19H2,1-2H3,(H,32,33)/b31-18+.
What are the key properties of N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-methylphenyl)acetamide?
N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-methylphenyl)acetamide has a molecular weight of 531.45 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 126369937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).