2-(4-benzylpiperidin-1-yl)-N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]acetamide

C25H34N4O2 — CID 9430524

IUPAC2-(4-benzylpiperidin-1-yl)-N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]acetamide
SMILESCOCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H34N4O2/c1-19-20(2)29(12-7-15-31-3)25(23(19)17-26)27-24(30)18-28-13-10-22(11-14-28)16-21-8-5-4-6-9-21/h4-6,8-9,22H,7,10-16,18H2,1-3H3,(H,27,30)
InChIKeyIRCPVYPAJIVUKE-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.91
Rot. Bonds9

About 2-(4-benzylpiperidin-1-yl)-N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]acetamide

2-(4-benzylpiperidin-1-yl)-N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]acetamide (PubChem CID 9430524) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]acetamide
PubChem CID9430524
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name2-(4-benzylpiperidin-1-yl)-N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]acetamide
SMILESCOCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H34N4O2/c1-19-20(2)29(12-7-15-31-3)25(23(19)17-26)27-24(30)18-28-13-10-22(11-14-28)16-21-8-5-4-6-9-21/h4-6,8-9,22H,7,10-16,18H2,1-3H3,(H,27,30)
InChIKeyIRCPVYPAJIVUKE-UHFFFAOYSA-N
XLogP3.91
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]acetamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]acetamide (CID 9430524) is 2-(4-benzylpiperidin-1-yl)-N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]acetamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]acetamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]acetamide is COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]acetamide?
The InChIKey is IRCPVYPAJIVUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-19-20(2)29(12-7-15-31-3)25(23(19)17-26)27-24(30)18-28-13-10-22(11-14-28)16-21-8-5-4-6-9-21/h4-6,8-9,22H,7,10-16,18H2,1-3H3,(H,27,30).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]acetamide?
2-(4-benzylpiperidin-1-yl)-N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]acetamide has a molecular weight of 422.57 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]acetamide is sourced from PubChem (CID 9430524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).