ethyl 5-(cycloheptylmethyl)-1H-imidazole-4-carboxylate

C14H22N2O2 — CID 54360930

IUPACethyl 5-(cycloheptylmethyl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc[nH]c1CC1CCCCCC1
InChIInChI=1S/C14H22N2O2/c1-2-18-14(17)13-12(15-10-16-13)9-11-7-5-3-4-6-8-11/h10-11H,2-9H2,1H3,(H,15,16)
InChIKeyUMLALJWFSQWCTI-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.10
Rot. Bonds4

About ethyl 5-(cycloheptylmethyl)-1H-imidazole-4-carboxylate

ethyl 5-(cycloheptylmethyl)-1H-imidazole-4-carboxylate (PubChem CID 54360930) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl 5-(cycloheptylmethyl)-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(cycloheptylmethyl)-1H-imidazole-4-carboxylate
PubChem CID54360930
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nameethyl 5-(cycloheptylmethyl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc[nH]c1CC1CCCCCC1
InChIInChI=1S/C14H22N2O2/c1-2-18-14(17)13-12(15-10-16-13)9-11-7-5-3-4-6-8-11/h10-11H,2-9H2,1H3,(H,15,16)
InChIKeyUMLALJWFSQWCTI-UHFFFAOYSA-N
XLogP3.10
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(cycloheptylmethyl)-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 5-(cycloheptylmethyl)-1H-imidazole-4-carboxylate (CID 54360930) is ethyl 5-(cycloheptylmethyl)-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(cycloheptylmethyl)-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-(cycloheptylmethyl)-1H-imidazole-4-carboxylate is CCOC(=O)c1nc[nH]c1CC1CCCCCC1.
What is the InChIKey of ethyl 5-(cycloheptylmethyl)-1H-imidazole-4-carboxylate?
The InChIKey is UMLALJWFSQWCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-2-18-14(17)13-12(15-10-16-13)9-11-7-5-3-4-6-8-11/h10-11H,2-9H2,1H3,(H,15,16).
What are the key properties of ethyl 5-(cycloheptylmethyl)-1H-imidazole-4-carboxylate?
ethyl 5-(cycloheptylmethyl)-1H-imidazole-4-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(cycloheptylmethyl)-1H-imidazole-4-carboxylate is sourced from PubChem (CID 54360930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).