(2,5-dimethyl-1-phenylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone

C20H26N2O2 — CID 111429806

IUPAC(2,5-dimethyl-1-phenylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC(C(C)O)CC2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H26N2O2/c1-14-13-19(15(2)22(14)18-7-5-4-6-8-18)20(24)21-11-9-17(10-12-21)16(3)23/h4-8,13,16-17,23H,9-12H2,1-3H3
InChIKeyNKVIRPFWXBSELW-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.33
Rot. Bonds3

About (2,5-dimethyl-1-phenylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone

(2,5-dimethyl-1-phenylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone (PubChem CID 111429806) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2,5-dimethyl-1-phenylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethyl-1-phenylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
PubChem CID111429806
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name(2,5-dimethyl-1-phenylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC(C(C)O)CC2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H26N2O2/c1-14-13-19(15(2)22(14)18-7-5-4-6-8-18)20(24)21-11-9-17(10-12-21)16(3)23/h4-8,13,16-17,23H,9-12H2,1-3H3
InChIKeyNKVIRPFWXBSELW-UHFFFAOYSA-N
XLogP3.33
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(4-aminopiperidin-1-yl)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone
CID 119372805
(1-ethyl-2,5-dimethylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111434119
(2,5-dimethyl-1-phenylpyrrol-3-yl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 46798353
[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110887179
(2,5-dimethyl-1-phenylpyrrol-3-yl)-(3-hydroxypiperidin-1-yl)methanone
CID 110883810
[4-(1-hydroxyethyl)piperidin-1-yl]-(2-phenylphenyl)methanone
CID 111429801
1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251590
[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119561718
[4-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone
CID 119518607
(1-ethyl-2,5-dimethylpyrrol-3-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023367
(2R)-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370736
(3R,4R)-4-cyclopropyl-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978795

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-1-phenylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone?
The IUPAC name of (2,5-dimethyl-1-phenylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone (CID 111429806) is (2,5-dimethyl-1-phenylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethyl-1-phenylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2,5-dimethyl-1-phenylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone is Cc1cc(C(=O)N2CCC(C(C)O)CC2)c(C)n1-c1ccccc1.
What is the InChIKey of (2,5-dimethyl-1-phenylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone?
The InChIKey is NKVIRPFWXBSELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-14-13-19(15(2)22(14)18-7-5-4-6-8-18)20(24)21-11-9-17(10-12-21)16(3)23/h4-8,13,16-17,23H,9-12H2,1-3H3.
What are the key properties of (2,5-dimethyl-1-phenylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone?
(2,5-dimethyl-1-phenylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone has a molecular weight of 326.44 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-1-phenylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 111429806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).