N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide

C31H31N3O5 — CID 4313414

IUPACN'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2OC)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C31H31N3O5/c1-3-38-29-19-22(15-16-28(29)39-21-24-11-8-10-23-9-4-5-12-25(23)24)20-32-34-31(36)18-17-30(35)33-26-13-6-7-14-27(26)37-2/h4-16,19-20H,3,17-18,21H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyFGTUTVDUGZFPRW-UHFFFAOYSA-N
MW525.61 g/mol
LogP5.70
Rot. Bonds12

About N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide

N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide (PubChem CID 4313414) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide.

Molecular Properties

Compound NameN'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide
PubChem CID4313414
Molecular FormulaC31H31N3O5
Molecular Weight525.61 g/mol
Exact Mass525.23
IUPAC NameN'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2OC)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C31H31N3O5/c1-3-38-29-19-22(15-16-28(29)39-21-24-11-8-10-23-9-4-5-12-25(23)24)20-32-34-31(36)18-17-30(35)33-26-13-6-7-14-27(26)37-2/h4-16,19-20H,3,17-18,21H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyFGTUTVDUGZFPRW-UHFFFAOYSA-N
XLogP5.70
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 55.70
H-Bond Donors ≤ 52
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'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 4519852
N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylacetamide
CID 132913572
N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 3904306
N'-[(E)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 19658408
N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 3874837
N-(4-ethoxyphenyl)-N'-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanediamide
CID 5027683
N-[(3,4-diethoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 1350700
N-[3-[2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
CID 4538002
2-(4-fluorophenyl)-N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 96885263
4-methoxy-N-[3-[2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 5154417
N'-[(3-ethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 4264592
2-(4-chlorophenoxy)-N-[(Z)-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 94847908

Frequently Asked Questions

What is the IUPAC name of N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide?
The IUPAC name of N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide (CID 4313414) is N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide.
What is the SMILES notation for N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide?
The canonical SMILES for N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide is CCOc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2OC)ccc1OCc1cccc2ccccc12.
What is the InChIKey of N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide?
The InChIKey is FGTUTVDUGZFPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-3-38-29-19-22(15-16-28(29)39-21-24-11-8-10-23-9-4-5-12-25(23)24)20-32-34-31(36)18-17-30(35)33-26-13-6-7-14-27(26)37-2/h4-16,19-20H,3,17-18,21H2,1-2H3,(H,33,35)(H,34,36).
What are the key properties of N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide?
N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide has a molecular weight of 525.61 g/mol, XLogP of 5.70, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide is sourced from PubChem (CID 4313414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).