ethyl 3-[(1-cyclohexyltriazole-4-carbonyl)amino]heptanoate

C18H30N4O3 — CID 45227567

IUPACethyl 3-[(1-cyclohexyltriazole-4-carbonyl)amino]heptanoate
SMILESCCCCC(CC(=O)OCC)NC(=O)c1cn(C2CCCCC2)nn1
InChIInChI=1S/C18H30N4O3/c1-3-5-9-14(12-17(23)25-4-2)19-18(24)16-13-22(21-20-16)15-10-7-6-8-11-15/h13-15H,3-12H2,1-2H3,(H,19,24)
InChIKeyVIQPZFAITQWVRE-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.03
Rot. Bonds9

About ethyl 3-[(1-cyclohexyltriazole-4-carbonyl)amino]heptanoate

ethyl 3-[(1-cyclohexyltriazole-4-carbonyl)amino]heptanoate (PubChem CID 45227567) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is ethyl 3-[(1-cyclohexyltriazole-4-carbonyl)amino]heptanoate.

Molecular Properties

Compound Nameethyl 3-[(1-cyclohexyltriazole-4-carbonyl)amino]heptanoate
PubChem CID45227567
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Nameethyl 3-[(1-cyclohexyltriazole-4-carbonyl)amino]heptanoate
SMILESCCCCC(CC(=O)OCC)NC(=O)c1cn(C2CCCCC2)nn1
InChIInChI=1S/C18H30N4O3/c1-3-5-9-14(12-17(23)25-4-2)19-18(24)16-13-22(21-20-16)15-10-7-6-8-11-15/h13-15H,3-12H2,1-2H3,(H,19,24)
InChIKeyVIQPZFAITQWVRE-UHFFFAOYSA-N
XLogP3.03
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-1-[(1-cyclohexyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid
CID 155512795
N-propan-2-yl-1-[(3S)-1-propylpiperidin-3-yl]triazole-4-carboxamide
CID 26343423
N-propan-2-yl-1-[(3R)-1-propylpiperidin-3-yl]triazole-4-carboxamide
CID 26343421
N-heptan-2-yl-1-piperidin-4-yltriazole-4-carboxamide
CID 63283433
methyl 1-cyclohexyltriazole-4-carboxylate
CID 103689291
ethyl 3-(4-fluorophenyl)-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride
CID 119755341
ethyl 4-(1-cyclohexyltriazole-4-carbonyl)piperazine-1-carboxylate
CID 42342593
ethyl 2-[(1-piperidin-4-yltriazole-4-carbonyl)amino]acetate
CID 63283121
ethyl 4-[(1-piperidin-4-yltriazole-4-carbonyl)amino]butanoate
CID 119726260
ethyl 3-[[1-[(4-chlorophenyl)methyl]triazole-4-carbonyl]amino]hexanoate
CID 45219680
1-(azetidin-3-yl)-N-pentan-3-yltriazole-4-carboxamide
CID 79316819
1-cyclohexyl-N-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 25487064

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-cyclohexyltriazole-4-carbonyl)amino]heptanoate?
The IUPAC name of ethyl 3-[(1-cyclohexyltriazole-4-carbonyl)amino]heptanoate (CID 45227567) is ethyl 3-[(1-cyclohexyltriazole-4-carbonyl)amino]heptanoate.
What is the SMILES notation for ethyl 3-[(1-cyclohexyltriazole-4-carbonyl)amino]heptanoate?
The canonical SMILES for ethyl 3-[(1-cyclohexyltriazole-4-carbonyl)amino]heptanoate is CCCCC(CC(=O)OCC)NC(=O)c1cn(C2CCCCC2)nn1.
What is the InChIKey of ethyl 3-[(1-cyclohexyltriazole-4-carbonyl)amino]heptanoate?
The InChIKey is VIQPZFAITQWVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-3-5-9-14(12-17(23)25-4-2)19-18(24)16-13-22(21-20-16)15-10-7-6-8-11-15/h13-15H,3-12H2,1-2H3,(H,19,24).
What are the key properties of ethyl 3-[(1-cyclohexyltriazole-4-carbonyl)amino]heptanoate?
ethyl 3-[(1-cyclohexyltriazole-4-carbonyl)amino]heptanoate has a molecular weight of 350.46 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-cyclohexyltriazole-4-carbonyl)amino]heptanoate is sourced from PubChem (CID 45227567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).