4-cyano-N-[2-(4-ethylpiperidin-1-yl)-5-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxamide

C20H24N4O2 — CID 11484959

IUPAC4-cyano-N-[2-(4-ethylpiperidin-1-yl)-5-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxamide
SMILESCCC1CCN(c2ccc(CO)cc2NC(=O)c2cc(C#N)c[nH]2)CC1
InChIInChI=1S/C20H24N4O2/c1-2-14-5-7-24(8-6-14)19-4-3-15(13-25)9-17(19)23-20(26)18-10-16(11-21)12-22-18/h3-4,9-10,12,14,22,25H,2,5-8,13H2,1H3,(H,23,26)
InChIKeyORUZNQLJCNUUCR-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.26
Rot. Bonds5

About 4-cyano-N-[2-(4-ethylpiperidin-1-yl)-5-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxamide

4-cyano-N-[2-(4-ethylpiperidin-1-yl)-5-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 11484959) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 4-cyano-N-[2-(4-ethylpiperidin-1-yl)-5-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[2-(4-ethylpiperidin-1-yl)-5-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxamide
PubChem CID11484959
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name4-cyano-N-[2-(4-ethylpiperidin-1-yl)-5-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxamide
SMILESCCC1CCN(c2ccc(CO)cc2NC(=O)c2cc(C#N)c[nH]2)CC1
InChIInChI=1S/C20H24N4O2/c1-2-14-5-7-24(8-6-14)19-4-3-15(13-25)9-17(19)23-20(26)18-10-16(11-21)12-22-18/h3-4,9-10,12,14,22,25H,2,5-8,13H2,1H3,(H,23,26)
InChIKeyORUZNQLJCNUUCR-UHFFFAOYSA-N
XLogP3.26
TPSA92.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(4-ethylpiperidin-1-yl)-5-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-[2-(4-ethylpiperidin-1-yl)-5-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxamide (CID 11484959) is 4-cyano-N-[2-(4-ethylpiperidin-1-yl)-5-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[2-(4-ethylpiperidin-1-yl)-5-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[2-(4-ethylpiperidin-1-yl)-5-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxamide is CCC1CCN(c2ccc(CO)cc2NC(=O)c2cc(C#N)c[nH]2)CC1.
What is the InChIKey of 4-cyano-N-[2-(4-ethylpiperidin-1-yl)-5-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is ORUZNQLJCNUUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-2-14-5-7-24(8-6-14)19-4-3-15(13-25)9-17(19)23-20(26)18-10-16(11-21)12-22-18/h3-4,9-10,12,14,22,25H,2,5-8,13H2,1H3,(H,23,26).
What are the key properties of 4-cyano-N-[2-(4-ethylpiperidin-1-yl)-5-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxamide?
4-cyano-N-[2-(4-ethylpiperidin-1-yl)-5-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 352.44 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(4-ethylpiperidin-1-yl)-5-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 11484959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).