[1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate

C36H47N3O5 — CID 6156832

IUPAC[1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
SMILESCCCCCCCCCCCCCC(=O)NCC(=O)N/N=C\c1c(OC(=O)c2ccc(OCC)cc2)ccc2ccccc12
InChIInChI=1S/C36H47N3O5/c1-3-5-6-7-8-9-10-11-12-13-14-19-34(40)37-27-35(41)39-38-26-32-31-18-16-15-17-28(31)22-25-33(32)44-36(42)29-20-23-30(24-21-29)43-4-2/h15-18,20-26H,3-14,19,27H2,1-2H3,(H,37,40)(H,39,41)/b38-26-
InChIKeyINLLVYWNFWCQAP-HBAMXUDRSA-N
MW601.79 g/mol
LogP7.73
Rot. Bonds20

About [1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate

[1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate (PubChem CID 6156832) has the molecular formula C36H47N3O5 and a molecular weight of 601.79 g/mol. Its IUPAC name is [1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
PubChem CID6156832
Molecular FormulaC36H47N3O5
Molecular Weight601.79 g/mol
Exact Mass601.35
IUPAC Name[1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
SMILESCCCCCCCCCCCCCC(=O)NCC(=O)N/N=C\c1c(OC(=O)c2ccc(OCC)cc2)ccc2ccccc12
InChIInChI=1S/C36H47N3O5/c1-3-5-6-7-8-9-10-11-12-13-14-19-34(40)37-27-35(41)39-38-26-32-31-18-16-15-17-28(31)22-25-33(32)44-36(42)29-20-23-30(24-21-29)43-4-2/h15-18,20-26H,3-14,19,27H2,1-2H3,(H,37,40)(H,39,41)/b38-26-
InChIKeyINLLVYWNFWCQAP-HBAMXUDRSA-N
XLogP7.73
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.79
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[1-[(Z)-(decanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 6026070
[1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6183677
[1-[[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 4077342
[1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 98298390
[1-[(Z)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 6270757
[1-[[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3861731
[1-[[(2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 3794929
[1-[(octadecanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 4990198
[1-[[(2-phenoxyacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 4171408
[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-ethoxybenzoate
CID 6091927
[1-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 6246586
N-[2-[2-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]hydrazinyl]-2-oxoethyl]decanamide
CID 5077393

Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate?
The IUPAC name of [1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate (CID 6156832) is [1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate.
What is the SMILES notation for [1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate?
The canonical SMILES for [1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate is CCCCCCCCCCCCCC(=O)NCC(=O)N/N=C\c1c(OC(=O)c2ccc(OCC)cc2)ccc2ccccc12.
What is the InChIKey of [1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate?
The InChIKey is INLLVYWNFWCQAP-HBAMXUDRSA-N. The full InChI is InChI=1S/C36H47N3O5/c1-3-5-6-7-8-9-10-11-12-13-14-19-34(40)37-27-35(41)39-38-26-32-31-18-16-15-17-28(31)22-25-33(32)44-36(42)29-20-23-30(24-21-29)43-4-2/h15-18,20-26H,3-14,19,27H2,1-2H3,(H,37,40)(H,39,41)/b38-26-.
What are the key properties of [1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate?
[1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate has a molecular weight of 601.79 g/mol, XLogP of 7.73, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate is sourced from PubChem (CID 6156832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).