ethyl 5-amino-1-dodecylimidazole-4-carboxylate

C18H33N3O2 — CID 163209850

IUPACethyl 5-amino-1-dodecylimidazole-4-carboxylate
SMILESCCCCCCCCCCCCn1cnc(C(=O)OCC)c1N
InChIInChI=1S/C18H33N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-21-15-20-16(17(21)19)18(22)23-4-2/h15H,3-14,19H2,1-2H3
InChIKeyFNDPPBKJBWUKKF-UHFFFAOYSA-N
MW323.48 g/mol
LogP4.56
Rot. Bonds13

About ethyl 5-amino-1-dodecylimidazole-4-carboxylate

ethyl 5-amino-1-dodecylimidazole-4-carboxylate (PubChem CID 163209850) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is ethyl 5-amino-1-dodecylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-dodecylimidazole-4-carboxylate
PubChem CID163209850
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Nameethyl 5-amino-1-dodecylimidazole-4-carboxylate
SMILESCCCCCCCCCCCCn1cnc(C(=O)OCC)c1N
InChIInChI=1S/C18H33N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-21-15-20-16(17(21)19)18(22)23-4-2/h15H,3-14,19H2,1-2H3
InChIKeyFNDPPBKJBWUKKF-UHFFFAOYSA-N
XLogP4.56
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.56
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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Related Compounds

ethyl 5-amino-1-butyl-1H-imidazole-4-carboxylate
CID 7230647
ethyl 2-amino-5H,6H,7H,8H-imidazo[1,2-a]pyridine-3-carboxylate
CID 5200237
5-Amino-1-[1-(1-hydroxy-ethyl)-heptyl]-1H-imidazole-4-carboxylic acid ethyl ester
CID 14888739
ethyl 2-amino-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-3-carboxylate
CID 5200330
Ethyl 5-amino-1-(2-methoxyethyl)imidazole-4-carboxylate
CID 42647387
ethyl 5-amino-1-(piperidin-4-yl)-1H-imidazole-4-carboxylate
CID 86775501
5-Amino-3-methyl-3H-imidazole-4-carboxylic acid ethyl ester
CID 12298751
ethyl 5-amino-1-(2,2,2-trifluoroethyl)-1H-imidazole-4-carboxylate
CID 53418332
ethyl 4-amino-1-cyclopropyl-1H-imidazole-5-carboxylate
CID 57953828
1H-Imidazole-4-carboxylic acid, 5-amino-1-methyl-, ethyl ester
CID 535900
ethyl 4-amino-1,2-dimethyl-1H-imidazole-5-carboxylate
CID 12239849
ethyl 5-amino-1,2-dimethyl-1H-imidazole-4-carboxylate
CID 61800706

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-dodecylimidazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-dodecylimidazole-4-carboxylate (CID 163209850) is ethyl 5-amino-1-dodecylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-dodecylimidazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-dodecylimidazole-4-carboxylate is CCCCCCCCCCCCn1cnc(C(=O)OCC)c1N.
What is the InChIKey of ethyl 5-amino-1-dodecylimidazole-4-carboxylate?
The InChIKey is FNDPPBKJBWUKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-21-15-20-16(17(21)19)18(22)23-4-2/h15H,3-14,19H2,1-2H3.
What are the key properties of ethyl 5-amino-1-dodecylimidazole-4-carboxylate?
ethyl 5-amino-1-dodecylimidazole-4-carboxylate has a molecular weight of 323.48 g/mol, XLogP of 4.56, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-dodecylimidazole-4-carboxylate is sourced from PubChem (CID 163209850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).