ethyl 1-[2-[(3-cyanophenyl)carbamoylamino]ethyl]imidazole-4-carboxylate

C16H17N5O3 — CID 126839708

IUPACethyl 1-[2-[(3-cyanophenyl)carbamoylamino]ethyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCNC(=O)Nc2cccc(C#N)c2)cn1
InChIInChI=1S/C16H17N5O3/c1-2-24-15(22)14-10-21(11-19-14)7-6-18-16(23)20-13-5-3-4-12(8-13)9-17/h3-5,8,10-11H,2,6-7H2,1H3,(H2,18,20,23)
InChIKeyXETHVGUXOAYSGF-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.75
Rot. Bonds6

About ethyl 1-[2-[(3-cyanophenyl)carbamoylamino]ethyl]imidazole-4-carboxylate

ethyl 1-[2-[(3-cyanophenyl)carbamoylamino]ethyl]imidazole-4-carboxylate (PubChem CID 126839708) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is ethyl 1-[2-[(3-cyanophenyl)carbamoylamino]ethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(3-cyanophenyl)carbamoylamino]ethyl]imidazole-4-carboxylate
PubChem CID126839708
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Nameethyl 1-[2-[(3-cyanophenyl)carbamoylamino]ethyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCNC(=O)Nc2cccc(C#N)c2)cn1
InChIInChI=1S/C16H17N5O3/c1-2-24-15(22)14-10-21(11-19-14)7-6-18-16(23)20-13-5-3-4-12(8-13)9-17/h3-5,8,10-11H,2,6-7H2,1H3,(H2,18,20,23)
InChIKeyXETHVGUXOAYSGF-UHFFFAOYSA-N
XLogP1.75
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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1-(3-cyanophenyl)-3-(4-oxopentyl)urea
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1-(3-cyanophenyl)-3-(cyclopropylmethyl)urea
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1-(3-cyanophenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(3-cyanophenyl)carbamoylamino]ethyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(3-cyanophenyl)carbamoylamino]ethyl]imidazole-4-carboxylate (CID 126839708) is ethyl 1-[2-[(3-cyanophenyl)carbamoylamino]ethyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(3-cyanophenyl)carbamoylamino]ethyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(3-cyanophenyl)carbamoylamino]ethyl]imidazole-4-carboxylate is CCOC(=O)c1cn(CCNC(=O)Nc2cccc(C#N)c2)cn1.
What is the InChIKey of ethyl 1-[2-[(3-cyanophenyl)carbamoylamino]ethyl]imidazole-4-carboxylate?
The InChIKey is XETHVGUXOAYSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-2-24-15(22)14-10-21(11-19-14)7-6-18-16(23)20-13-5-3-4-12(8-13)9-17/h3-5,8,10-11H,2,6-7H2,1H3,(H2,18,20,23).
What are the key properties of ethyl 1-[2-[(3-cyanophenyl)carbamoylamino]ethyl]imidazole-4-carboxylate?
ethyl 1-[2-[(3-cyanophenyl)carbamoylamino]ethyl]imidazole-4-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(3-cyanophenyl)carbamoylamino]ethyl]imidazole-4-carboxylate is sourced from PubChem (CID 126839708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).