2-cyano-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]acetamide

C18H20N4O — CID 168523081

IUPAC2-cyano-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]acetamide
SMILESN#CCC(=O)Nc1ccc(N2CCC(n3cccc3)CC2)cc1
InChIInChI=1S/C18H20N4O/c19-10-7-18(23)20-15-3-5-16(6-4-15)22-13-8-17(9-14-22)21-11-1-2-12-21/h1-6,11-12,17H,7-9,13-14H2,(H,20,23)
InChIKeyUMGRNKOPLRVALQ-UHFFFAOYSA-N
MW308.39 g/mol
LogP3.18
Rot. Bonds4

About 2-cyano-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]acetamide

2-cyano-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]acetamide (PubChem CID 168523081) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-cyano-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]acetamide
PubChem CID168523081
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name2-cyano-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]acetamide
SMILESN#CCC(=O)Nc1ccc(N2CCC(n3cccc3)CC2)cc1
InChIInChI=1S/C18H20N4O/c19-10-7-18(23)20-15-3-5-16(6-4-15)22-13-8-17(9-14-22)21-11-1-2-12-21/h1-6,11-12,17H,7-9,13-14H2,(H,20,23)
InChIKeyUMGRNKOPLRVALQ-UHFFFAOYSA-N
XLogP3.18
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[4-(4-methoxypiperidin-1-yl)phenyl]acetamide
CID 90595833
2-cyano-N-(4-pyrrol-1-ylphenyl)acetamide
CID 110470122
2-cyano-N-[4-(4-propylpiperazin-1-yl)phenyl]acetamide
CID 168522189
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-2-cyanoacetamide
CID 168521277
2-cyano-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]acetamide
CID 168522760
2-cyano-N-[4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 59491477
4-[(2-cyanoacetyl)amino]benzoic acid
CID 857628
2-cyano-N-[4-(3-oxomorpholin-4-yl)phenyl]acetamide
CID 168524282
2-(2-cyanophenoxy)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 9033723
N-[4-(4-hydroxypiperidin-1-yl)phenyl]acetamide
CID 57253854
2-cyano-N-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 168521227

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]acetamide?
The IUPAC name of 2-cyano-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]acetamide (CID 168523081) is 2-cyano-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-cyano-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]acetamide is N#CCC(=O)Nc1ccc(N2CCC(n3cccc3)CC2)cc1.
What is the InChIKey of 2-cyano-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]acetamide?
The InChIKey is UMGRNKOPLRVALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c19-10-7-18(23)20-15-3-5-16(6-4-15)22-13-8-17(9-14-22)21-11-1-2-12-21/h1-6,11-12,17H,7-9,13-14H2,(H,20,23).
What are the key properties of 2-cyano-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]acetamide?
2-cyano-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]acetamide has a molecular weight of 308.39 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]acetamide is sourced from PubChem (CID 168523081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).