2-[4-(dimethylamino)piperidin-1-yl]-1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]ethanone

C26H39N3O — CID 123702053

IUPAC2-[4-(dimethylamino)piperidin-1-yl]-1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]ethanone
SMILESCCCCCc1ccc(-n2c(C)cc(C(=O)CN3CCC(N(C)C)CC3)c2C)cc1
InChIInChI=1S/C26H39N3O/c1-6-7-8-9-22-10-12-24(13-11-22)29-20(2)18-25(21(29)3)26(30)19-28-16-14-23(15-17-28)27(4)5/h10-13,18,23H,6-9,14-17,19H2,1-5H3
InChIKeyGVIKYZDOROPLJY-UHFFFAOYSA-N
MW409.62 g/mol
LogP5.04
Rot. Bonds9

About 2-[4-(dimethylamino)piperidin-1-yl]-1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]ethanone

2-[4-(dimethylamino)piperidin-1-yl]-1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]ethanone (PubChem CID 123702053) has the molecular formula C26H39N3O and a molecular weight of 409.62 g/mol. Its IUPAC name is 2-[4-(dimethylamino)piperidin-1-yl]-1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[4-(dimethylamino)piperidin-1-yl]-1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]ethanone
PubChem CID123702053
Molecular FormulaC26H39N3O
Molecular Weight409.62 g/mol
Exact Mass409.31
IUPAC Name2-[4-(dimethylamino)piperidin-1-yl]-1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]ethanone
SMILESCCCCCc1ccc(-n2c(C)cc(C(=O)CN3CCC(N(C)C)CC3)c2C)cc1
InChIInChI=1S/C26H39N3O/c1-6-7-8-9-22-10-12-24(13-11-22)29-20(2)18-25(21(29)3)26(30)19-28-16-14-23(15-17-28)27(4)5/h10-13,18,23H,6-9,14-17,19H2,1-5H3
InChIKeyGVIKYZDOROPLJY-UHFFFAOYSA-N
XLogP5.04
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.62
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)piperidin-1-yl]-1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-[4-(dimethylamino)piperidin-1-yl]-1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]ethanone (CID 123702053) is 2-[4-(dimethylamino)piperidin-1-yl]-1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[4-(dimethylamino)piperidin-1-yl]-1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[4-(dimethylamino)piperidin-1-yl]-1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]ethanone is CCCCCc1ccc(-n2c(C)cc(C(=O)CN3CCC(N(C)C)CC3)c2C)cc1.
What is the InChIKey of 2-[4-(dimethylamino)piperidin-1-yl]-1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]ethanone?
The InChIKey is GVIKYZDOROPLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O/c1-6-7-8-9-22-10-12-24(13-11-22)29-20(2)18-25(21(29)3)26(30)19-28-16-14-23(15-17-28)27(4)5/h10-13,18,23H,6-9,14-17,19H2,1-5H3.
What are the key properties of 2-[4-(dimethylamino)piperidin-1-yl]-1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]ethanone?
2-[4-(dimethylamino)piperidin-1-yl]-1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]ethanone has a molecular weight of 409.62 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)piperidin-1-yl]-1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 123702053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).