N-[(5-bromo-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide

C27H31BrN2O2 — CID 3630225

IUPACN-[(5-bromo-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
SMILESCCCCCCCCOc1ccc(Br)cc1C=NNC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C27H31BrN2O2/c1-2-3-4-5-6-9-17-32-26-16-15-24(28)18-23(26)20-29-30-27(31)19-22-13-10-12-21-11-7-8-14-25(21)22/h7-8,10-16,18,20H,2-6,9,17,19H2,1H3,(H,30,31)
InChIKeyJFANJDUBGXZSLS-UHFFFAOYSA-N
MW495.46 g/mol
LogP7.03
Rot. Bonds12

About N-[(5-bromo-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide

N-[(5-bromo-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide (PubChem CID 3630225) has the molecular formula C27H31BrN2O2 and a molecular weight of 495.46 g/mol. Its IUPAC name is N-[(5-bromo-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
PubChem CID3630225
Molecular FormulaC27H31BrN2O2
Molecular Weight495.46 g/mol
Exact Mass494.16
IUPAC NameN-[(5-bromo-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
SMILESCCCCCCCCOc1ccc(Br)cc1C=NNC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C27H31BrN2O2/c1-2-3-4-5-6-9-17-32-26-16-15-24(28)18-23(26)20-29-30-27(31)19-22-13-10-12-21-11-7-8-14-25(21)22/h7-8,10-16,18,20H,2-6,9,17,19H2,1H3,(H,30,31)
InChIKeyJFANJDUBGXZSLS-UHFFFAOYSA-N
XLogP7.03
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(5-chloro-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 124555287
N-[(E)-(5-bromo-2-octoxyphenyl)methylideneamino]-2-phenylacetamide
CID 124552591
[(5-bromo-2-hexoxyphenyl)methylideneamino]urea
CID 168531991
N,N'-bis[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 6021856
N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 4149823
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]nonanamide
CID 5334708
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 5416826
[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]urea
CID 1370223
N-[(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 3588313
N-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 5074421
[(5-bromo-2-butoxyphenyl)methylideneamino]urea
CID 57360203
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(1-bromonaphthalen-2-yl)oxyacetamide
CID 6876568

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[(5-bromo-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide (CID 3630225) is N-[(5-bromo-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[(5-bromo-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[(5-bromo-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide is CCCCCCCCOc1ccc(Br)cc1C=NNC(=O)Cc1cccc2ccccc12.
What is the InChIKey of N-[(5-bromo-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide?
The InChIKey is JFANJDUBGXZSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN2O2/c1-2-3-4-5-6-9-17-32-26-16-15-24(28)18-23(26)20-29-30-27(31)19-22-13-10-12-21-11-7-8-14-25(21)22/h7-8,10-16,18,20H,2-6,9,17,19H2,1H3,(H,30,31).
What are the key properties of N-[(5-bromo-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide?
N-[(5-bromo-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide has a molecular weight of 495.46 g/mol, XLogP of 7.03, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 3630225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).