N-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]but-3-enamide

C17H31N3O — CID 56739426

IUPACN-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]but-3-enamide
SMILESC=CCC(=O)NCC1CCN(CC2CCN(C)CC2)CC1
InChIInChI=1S/C17H31N3O/c1-3-4-17(21)18-13-15-7-11-20(12-8-15)14-16-5-9-19(2)10-6-16/h3,15-16H,1,4-14H2,2H3,(H,18,21)
InChIKeyKZRABMJHQQQOSO-UHFFFAOYSA-N
MW293.45 g/mol
LogP1.73
Rot. Bonds6

About N-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]but-3-enamide

N-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]but-3-enamide (PubChem CID 56739426) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is N-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]but-3-enamide.

Molecular Properties

Compound NameN-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]but-3-enamide
PubChem CID56739426
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC NameN-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]but-3-enamide
SMILESC=CCC(=O)NCC1CCN(CC2CCN(C)CC2)CC1
InChIInChI=1S/C17H31N3O/c1-3-4-17(21)18-13-15-7-11-20(12-8-15)14-16-5-9-19(2)10-6-16/h3,15-16H,1,4-14H2,2H3,(H,18,21)
InChIKeyKZRABMJHQQQOSO-UHFFFAOYSA-N
XLogP1.73
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]but-3-enamide?
The IUPAC name of N-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]but-3-enamide (CID 56739426) is N-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]but-3-enamide.
What is the SMILES notation for N-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]but-3-enamide?
The canonical SMILES for N-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]but-3-enamide is C=CCC(=O)NCC1CCN(CC2CCN(C)CC2)CC1.
What is the InChIKey of N-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]but-3-enamide?
The InChIKey is KZRABMJHQQQOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O/c1-3-4-17(21)18-13-15-7-11-20(12-8-15)14-16-5-9-19(2)10-6-16/h3,15-16H,1,4-14H2,2H3,(H,18,21).
What are the key properties of N-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]but-3-enamide?
N-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]but-3-enamide has a molecular weight of 293.45 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]but-3-enamide is sourced from PubChem (CID 56739426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).