ethyl 5-amino-1-(7-methyloctyl)imidazole-4-carboxylate

C15H27N3O2 — CID 107817907

IUPACethyl 5-amino-1-(7-methyloctyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(CCCCCCC(C)C)c1N
InChIInChI=1S/C15H27N3O2/c1-4-20-15(19)13-14(16)18(11-17-13)10-8-6-5-7-9-12(2)3/h11-12H,4-10,16H2,1-3H3
InChIKeyWYVVQVRLPUKUAD-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.25
Rot. Bonds9

About ethyl 5-amino-1-(7-methyloctyl)imidazole-4-carboxylate

ethyl 5-amino-1-(7-methyloctyl)imidazole-4-carboxylate (PubChem CID 107817907) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is ethyl 5-amino-1-(7-methyloctyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(7-methyloctyl)imidazole-4-carboxylate
PubChem CID107817907
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Nameethyl 5-amino-1-(7-methyloctyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(CCCCCCC(C)C)c1N
InChIInChI=1S/C15H27N3O2/c1-4-20-15(19)13-14(16)18(11-17-13)10-8-6-5-7-9-12(2)3/h11-12H,4-10,16H2,1-3H3
InChIKeyWYVVQVRLPUKUAD-UHFFFAOYSA-N
XLogP3.25
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(7-methyloctyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(7-methyloctyl)imidazole-4-carboxylate (CID 107817907) is ethyl 5-amino-1-(7-methyloctyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(7-methyloctyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(7-methyloctyl)imidazole-4-carboxylate is CCOC(=O)c1ncn(CCCCCCC(C)C)c1N.
What is the InChIKey of ethyl 5-amino-1-(7-methyloctyl)imidazole-4-carboxylate?
The InChIKey is WYVVQVRLPUKUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-4-20-15(19)13-14(16)18(11-17-13)10-8-6-5-7-9-12(2)3/h11-12H,4-10,16H2,1-3H3.
What are the key properties of ethyl 5-amino-1-(7-methyloctyl)imidazole-4-carboxylate?
ethyl 5-amino-1-(7-methyloctyl)imidazole-4-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(7-methyloctyl)imidazole-4-carboxylate is sourced from PubChem (CID 107817907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).