(E)-2-cyano-N-ethyl-N-(2-hydroxyethyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

C18H27N3O3 — CID 78854928

IUPAC(E)-2-cyano-N-ethyl-N-(2-hydroxyethyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCCN(CCO)C(=O)/C(C#N)=C/c1cc(C)n(C(C)COC)c1C
InChIInChI=1S/C18H27N3O3/c1-6-20(7-8-22)18(23)17(11-19)10-16-9-13(2)21(15(16)4)14(3)12-24-5/h9-10,14,22H,6-8,12H2,1-5H3/b17-10+
InChIKeyLWBOPJQQWHHUPV-LICLKQGHSA-N
MW333.43 g/mol
LogP2.06
Rot. Bonds8

About (E)-2-cyano-N-ethyl-N-(2-hydroxyethyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

(E)-2-cyano-N-ethyl-N-(2-hydroxyethyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (PubChem CID 78854928) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (E)-2-cyano-N-ethyl-N-(2-hydroxyethyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-ethyl-N-(2-hydroxyethyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
PubChem CID78854928
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(E)-2-cyano-N-ethyl-N-(2-hydroxyethyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCCN(CCO)C(=O)/C(C#N)=C/c1cc(C)n(C(C)COC)c1C
InChIInChI=1S/C18H27N3O3/c1-6-20(7-8-22)18(23)17(11-19)10-16-9-13(2)21(15(16)4)14(3)12-24-5/h9-10,14,22H,6-8,12H2,1-5H3/b17-10+
InChIKeyLWBOPJQQWHHUPV-LICLKQGHSA-N
XLogP2.06
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-2-cyano-N-ethyl-N-(2-hydroxyethyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-ethyl-N-(2-hydroxyethyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (CID 78854928) is (E)-2-cyano-N-ethyl-N-(2-hydroxyethyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-ethyl-N-(2-hydroxyethyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-ethyl-N-(2-hydroxyethyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is CCN(CCO)C(=O)/C(C#N)=C/c1cc(C)n(C(C)COC)c1C.
What is the InChIKey of (E)-2-cyano-N-ethyl-N-(2-hydroxyethyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The InChIKey is LWBOPJQQWHHUPV-LICLKQGHSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-6-20(7-8-22)18(23)17(11-19)10-16-9-13(2)21(15(16)4)14(3)12-24-5/h9-10,14,22H,6-8,12H2,1-5H3/b17-10+.
What are the key properties of (E)-2-cyano-N-ethyl-N-(2-hydroxyethyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
(E)-2-cyano-N-ethyl-N-(2-hydroxyethyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide has a molecular weight of 333.43 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-ethyl-N-(2-hydroxyethyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 78854928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).