2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide

C17H31N5O2 — CID 110044093

IUPAC2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CCC(CC(=O)NC)CC1
InChIInChI=1S/C17H31N5O2/c1-13(2)11-19-17(20-12-16(24)21(4)5)22-8-6-14(7-9-22)10-15(23)18-3/h14H,1,6-12H2,2-5H3,(H,18,23)(H,19,20)
InChIKeyAJZALOWYYKNPIJ-UHFFFAOYSA-N
MW337.47 g/mol
LogP0.44
Rot. Bonds6

About 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide

2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide (PubChem CID 110044093) has the molecular formula C17H31N5O2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide
PubChem CID110044093
Molecular FormulaC17H31N5O2
Molecular Weight337.47 g/mol
Exact Mass337.25
IUPAC Name2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CCC(CC(=O)NC)CC1
InChIInChI=1S/C17H31N5O2/c1-13(2)11-19-17(20-12-16(24)21(4)5)22-8-6-14(7-9-22)10-15(23)18-3/h14H,1,6-12H2,2-5H3,(H,18,23)(H,19,20)
InChIKeyAJZALOWYYKNPIJ-UHFFFAOYSA-N
XLogP0.44
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide?
The IUPAC name of 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide (CID 110044093) is 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide is C=C(C)CN/C(=N\CC(=O)N(C)C)N1CCC(CC(=O)NC)CC1.
What is the InChIKey of 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide?
The InChIKey is AJZALOWYYKNPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O2/c1-13(2)11-19-17(20-12-16(24)21(4)5)22-8-6-14(7-9-22)10-15(23)18-3/h14H,1,6-12H2,2-5H3,(H,18,23)(H,19,20).
What are the key properties of 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide?
2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide has a molecular weight of 337.47 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 110044093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).