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

C27H31ClN2O2 — CID 124555287

IUPACN-[(E)-(5-chloro-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
SMILESCCCCCCCCOc1ccc(Cl)cc1/C=N/NC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C27H31ClN2O2/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)/b29-20+
InChIKeyQLMVXXKUZQONQX-ZTKZIYFRSA-N
MW451.01 g/mol
LogP6.93
Rot. Bonds12

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

N-[(E)-(5-chloro-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide (PubChem CID 124555287) has the molecular formula C27H31ClN2O2 and a molecular weight of 451.01 g/mol. Its IUPAC name is N-[(E)-(5-chloro-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
PubChem CID124555287
Molecular FormulaC27H31ClN2O2
Molecular Weight451.01 g/mol
Exact Mass450.21
IUPAC NameN-[(E)-(5-chloro-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
SMILESCCCCCCCCOc1ccc(Cl)cc1/C=N/NC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C27H31ClN2O2/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)/b29-20+
InChIKeyQLMVXXKUZQONQX-ZTKZIYFRSA-N
XLogP6.93
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.01
LogP ≤ 56.93
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-[(5-bromo-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 3630225
N-[(Z)-[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 92657836
2-(4-chlorophenyl)-N-[(Z)-(2-heptoxyphenyl)methylideneamino]acetamide
CID 110515792
4-chloro-N-[(5-chloro-2-octoxyphenyl)methylideneamino]benzamide
CID 3312356
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 5416826
N-[(E)-[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-propoxybenzamide
CID 133169709
N-[(E)-(5-bromo-2-octoxyphenyl)methylideneamino]-2-phenylacetamide
CID 124552591
[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea
CID 5082647
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 3819897
(NE)-N-[(5-chloro-2-hexoxyphenyl)methylidene]hydroxylamine
CID 42184829
[1-[(tetradecanoylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3833996
[1-[(Z)-(dodecanoylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 6241959

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[(E)-(5-chloro-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide (CID 124555287) is N-[(E)-(5-chloro-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[(E)-(5-chloro-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[(E)-(5-chloro-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide is CCCCCCCCOc1ccc(Cl)cc1/C=N/NC(=O)Cc1cccc2ccccc12.
What is the InChIKey of N-[(E)-(5-chloro-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide?
The InChIKey is QLMVXXKUZQONQX-ZTKZIYFRSA-N. The full InChI is InChI=1S/C27H31ClN2O2/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)/b29-20+.
What are the key properties of N-[(E)-(5-chloro-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide?
N-[(E)-(5-chloro-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide has a molecular weight of 451.01 g/mol, XLogP of 6.93, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-2-octoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 124555287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).