ethyl 2-[C-methyl-N-[(2-naphthalen-2-yloxyacetyl)amino]carbonimidoyl]pentanoate

C21H26N2O4 — CID 4046446

IUPACethyl 2-[C-methyl-N-[(2-naphthalen-2-yloxyacetyl)amino]carbonimidoyl]pentanoate
SMILESCCCC(C(=O)OCC)C(C)=NNC(=O)COc1ccc2ccccc2c1
InChIInChI=1S/C21H26N2O4/c1-4-8-19(21(25)26-5-2)15(3)22-23-20(24)14-27-18-12-11-16-9-6-7-10-17(16)13-18/h6-7,9-13,19H,4-5,8,14H2,1-3H3,(H,23,24)
InChIKeyAQJAFJQNKQZPFS-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.69
Rot. Bonds9

About ethyl 2-[C-methyl-N-[(2-naphthalen-2-yloxyacetyl)amino]carbonimidoyl]pentanoate

ethyl 2-[C-methyl-N-[(2-naphthalen-2-yloxyacetyl)amino]carbonimidoyl]pentanoate (PubChem CID 4046446) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethyl 2-[C-methyl-N-[(2-naphthalen-2-yloxyacetyl)amino]carbonimidoyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[C-methyl-N-[(2-naphthalen-2-yloxyacetyl)amino]carbonimidoyl]pentanoate
PubChem CID4046446
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nameethyl 2-[C-methyl-N-[(2-naphthalen-2-yloxyacetyl)amino]carbonimidoyl]pentanoate
SMILESCCCC(C(=O)OCC)C(C)=NNC(=O)COc1ccc2ccccc2c1
InChIInChI=1S/C21H26N2O4/c1-4-8-19(21(25)26-5-2)15(3)22-23-20(24)14-27-18-12-11-16-9-6-7-10-17(16)13-18/h6-7,9-13,19H,4-5,8,14H2,1-3H3,(H,23,24)
InChIKeyAQJAFJQNKQZPFS-UHFFFAOYSA-N
XLogP3.69
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl 2-[(E)-C-methyl-N-[(2-naphthalen-2-yloxyacetyl)amino]carbonimidoyl]pentanoate
CID 45146406
2-naphthalen-2-yloxy-N-(propan-2-ylideneamino)acetamide
CID 5204578
ethyl (2S,3E)-3-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]-2-ethylbutanoate
CID 42370751
ethyl (2R,3Z)-3-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]-2-ethylbutanoate
CID 98073371
2-naphthalen-2-yloxy-N-[(Z)-1-phenylpropylideneamino]acetamide
CID 6534039
ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate
CID 40557497
N-[1-(4-methoxyphenyl)ethylideneamino]-2-naphthalen-2-yloxyacetamide
CID 4109084
N-[1-(3,4-dimethylphenyl)ethylideneamino]-2-naphthalen-2-yloxyacetamide
CID 4609255
N-[(3-methyl-1-phenylbutylidene)amino]-2-naphthalen-2-yloxyacetamide
CID 4605670
N-[1-(3-methoxyphenyl)ethylideneamino]-2-naphthalen-2-yloxyacetamide
CID 4133967
2-naphthalen-2-yloxy-N-pentan-3-ylacetamide
CID 24951700
4-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]-4-phenylbutanoic acid
CID 4247588

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[C-methyl-N-[(2-naphthalen-2-yloxyacetyl)amino]carbonimidoyl]pentanoate?
The IUPAC name of ethyl 2-[C-methyl-N-[(2-naphthalen-2-yloxyacetyl)amino]carbonimidoyl]pentanoate (CID 4046446) is ethyl 2-[C-methyl-N-[(2-naphthalen-2-yloxyacetyl)amino]carbonimidoyl]pentanoate.
What is the SMILES notation for ethyl 2-[C-methyl-N-[(2-naphthalen-2-yloxyacetyl)amino]carbonimidoyl]pentanoate?
The canonical SMILES for ethyl 2-[C-methyl-N-[(2-naphthalen-2-yloxyacetyl)amino]carbonimidoyl]pentanoate is CCCC(C(=O)OCC)C(C)=NNC(=O)COc1ccc2ccccc2c1.
What is the InChIKey of ethyl 2-[C-methyl-N-[(2-naphthalen-2-yloxyacetyl)amino]carbonimidoyl]pentanoate?
The InChIKey is AQJAFJQNKQZPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-4-8-19(21(25)26-5-2)15(3)22-23-20(24)14-27-18-12-11-16-9-6-7-10-17(16)13-18/h6-7,9-13,19H,4-5,8,14H2,1-3H3,(H,23,24).
What are the key properties of ethyl 2-[C-methyl-N-[(2-naphthalen-2-yloxyacetyl)amino]carbonimidoyl]pentanoate?
ethyl 2-[C-methyl-N-[(2-naphthalen-2-yloxyacetyl)amino]carbonimidoyl]pentanoate has a molecular weight of 370.45 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[C-methyl-N-[(2-naphthalen-2-yloxyacetyl)amino]carbonimidoyl]pentanoate is sourced from PubChem (CID 4046446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).