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

C17H32IN5O2 — CID 110044092

IUPAC2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CCC(CC(=O)NC)CC1.I
InChIInChI=1S/C17H31N5O2.HI/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);1H
InChIKeyHDXGCORPNIKKOS-UHFFFAOYSA-N
MW465.38 g/mol
LogP1.06
Rot. Bonds6

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

2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide;hydroiodide (PubChem CID 110044092) has the molecular formula C17H32IN5O2 and a molecular weight of 465.38 g/mol. Its IUPAC name is 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide;hydroiodide
PubChem CID110044092
Molecular FormulaC17H32IN5O2
Molecular Weight465.38 g/mol
Exact Mass465.16
IUPAC Name2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CCC(CC(=O)NC)CC1.I
InChIInChI=1S/C17H31N5O2.HI/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);1H
InChIKeyHDXGCORPNIKKOS-UHFFFAOYSA-N
XLogP1.06
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 51.06
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': 'iodine', '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;hydroiodide?
The IUPAC name of 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide;hydroiodide (CID 110044092) is 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide;hydroiodide.
What is the SMILES notation for 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide;hydroiodide?
The canonical SMILES for 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide;hydroiodide is C=C(C)CN/C(=N\CC(=O)N(C)C)N1CCC(CC(=O)NC)CC1.I.
What is the InChIKey of 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide;hydroiodide?
The InChIKey is HDXGCORPNIKKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O2.HI/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);1H.
What are the key properties of 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide;hydroiodide?
2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide;hydroiodide has a molecular weight of 465.38 g/mol, XLogP of 1.06, 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;hydroiodide is sourced from PubChem (CID 110044092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).