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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Related Compounds

2-[4-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 24507362
1-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 37181607
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ylacetamide
CID 9275787
ethyl 4-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 9431071
2-(4-benzylpiperidin-1-yl)-N-(2-methoxyethyl)acetamide
CID 42851078
N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetamide
CID 52675487
N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 9432508
N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide
CID 86906088
N-[3-cyano-1-(3-methoxypropyl)-4,5-dimethylpyrrol-2-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]acetamide
CID 9462408
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 9248261
N-[1-[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperidin-4-yl]benzamide
CID 16596813
2-[4-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 24507395

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).