1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine-4-carboxamide

C22H31N3O — CID 10193648

IUPAC1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(Cc2ccc(C#CCCN3CCCCC3)cc2)CC1
InChIInChI=1S/C22H31N3O/c23-22(26)21-11-16-25(17-12-21)18-20-9-7-19(8-10-20)6-2-5-15-24-13-3-1-4-14-24/h7-10,21H,1,3-5,11-18H2,(H2,23,26)
InChIKeyWTCXKVCGOQQVCC-UHFFFAOYSA-N
MW353.51 g/mol
LogP2.61
Rot. Bonds5

About 1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine-4-carboxamide

1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 10193648) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID10193648
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(Cc2ccc(C#CCCN3CCCCC3)cc2)CC1
InChIInChI=1S/C22H31N3O/c23-22(26)21-11-16-25(17-12-21)18-20-9-7-19(8-10-20)6-2-5-15-24-13-3-1-4-14-24/h7-10,21H,1,3-5,11-18H2,(H2,23,26)
InChIKeyWTCXKVCGOQQVCC-UHFFFAOYSA-N
XLogP2.61
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine-4-carboxamide (CID 10193648) is 1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine-4-carboxamide is NC(=O)C1CCN(Cc2ccc(C#CCCN3CCCCC3)cc2)CC1.
What is the InChIKey of 1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is WTCXKVCGOQQVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c23-22(26)21-11-16-25(17-12-21)18-20-9-7-19(8-10-20)6-2-5-15-24-13-3-1-4-14-24/h7-10,21H,1,3-5,11-18H2,(H2,23,26).
What are the key properties of 1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine-4-carboxamide?
1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 353.51 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 10193648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).