[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

C18H24N4O4 — CID 2500578

IUPAC[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NCC)c1C
InChIInChI=1S/C18H24N4O4/c1-5-7-22-12(3)8-14(13(22)4)9-15(10-19)17(24)26-11-16(23)21-18(25)20-6-2/h8-9H,5-7,11H2,1-4H3,(H2,20,21,23,25)/b15-9+
InChIKeyBBPFUPPMQXPHHO-OQLLNIDSSA-N
MW360.41 g/mol
LogP1.81
Rot. Bonds7

About [2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (PubChem CID 2500578) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is [2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
PubChem CID2500578
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NCC)c1C
InChIInChI=1S/C18H24N4O4/c1-5-7-22-12(3)8-14(13(22)4)9-15(10-19)17(24)26-11-16(23)21-18(25)20-6-2/h8-9H,5-7,11H2,1-4H3,(H2,20,21,23,25)/b15-9+
InChIKeyBBPFUPPMQXPHHO-OQLLNIDSSA-N
XLogP1.81
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (CID 2500578) is [2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NCC)c1C.
What is the InChIKey of [2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The InChIKey is BBPFUPPMQXPHHO-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-5-7-22-12(3)8-14(13(22)4)9-15(10-19)17(24)26-11-16(23)21-18(25)20-6-2/h8-9H,5-7,11H2,1-4H3,(H2,20,21,23,25)/b15-9+.
What are the key properties of [2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate has a molecular weight of 360.41 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 2500578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).