2-[1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidin-4-yl]-N-methylacetamide

C18H28N4O2 — CID 136727088

IUPAC2-[1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidin-4-yl]-N-methylacetamide
SMILESC=CCN/C(=N\CCc1ccco1)N1CCC(CC(=O)NC)CC1
InChIInChI=1S/C18H28N4O2/c1-3-9-20-18(21-10-6-16-5-4-13-24-16)22-11-7-15(8-12-22)14-17(23)19-2/h3-5,13,15H,1,6-12,14H2,2H3,(H,19,23)(H,20,21)
InChIKeyRRMMDUMYNDXWQP-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.80
Rot. Bonds7

About 2-[1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidin-4-yl]-N-methylacetamide

2-[1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidin-4-yl]-N-methylacetamide (PubChem CID 136727088) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-[1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidin-4-yl]-N-methylacetamide
PubChem CID136727088
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name2-[1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidin-4-yl]-N-methylacetamide
SMILESC=CCN/C(=N\CCc1ccco1)N1CCC(CC(=O)NC)CC1
InChIInChI=1S/C18H28N4O2/c1-3-9-20-18(21-10-6-16-5-4-13-24-16)22-11-7-15(8-12-22)14-17(23)19-2/h3-5,13,15H,1,6-12,14H2,2H3,(H,19,23)(H,20,21)
InChIKeyRRMMDUMYNDXWQP-UHFFFAOYSA-N
XLogP1.80
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.80
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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Related Compounds

methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate
CID 136924166
4-(furan-2-carbonyl)-N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 136920644
N'-[2-(furan-2-yl)ethyl]-N-prop-2-enyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 136727011
N'-[2-(furan-2-yl)ethyl]-4-[3-[2-methoxyethyl(methyl)amino]propyl]-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide
CID 136727227
N'-[2-(furan-2-yl)ethyl]-N-prop-2-enyl-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide
CID 136727066
4-benzyl-N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 136925072
2-ethyl-N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylthiomorpholine-4-carboximidamide
CID 136727070
3-(cyclopentylsulfamoyl)-N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylpiperidine-1-carboximidamide
CID 136727250
N'-[2-(furan-2-yl)ethyl]-4-(2-propan-2-yloxyethylsulfonyl)-N-prop-2-enylpiperazine-1-carboximidamide
CID 136727108
4-ethoxy-N-ethyl-N'-[2-(furan-2-yl)ethyl]piperidine-1-carboximidamide
CID 111958661
N'-[2-(furan-2-yl)ethyl]-4-(1,2-oxazol-3-ylmethylsulfonyl)-N-prop-2-enylpiperazine-1-carboximidamide
CID 136727102
N'-[2-(furan-2-yl)ethyl]-3-oxo-N-prop-2-enyl-2,7-diazaspiro[4.5]decane-7-carboximidamide
CID 137032152

Frequently Asked Questions

What is the IUPAC name of 2-[1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidin-4-yl]-N-methylacetamide?
The IUPAC name of 2-[1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidin-4-yl]-N-methylacetamide (CID 136727088) is 2-[1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-[1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for 2-[1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidin-4-yl]-N-methylacetamide is C=CCN/C(=N\CCc1ccco1)N1CCC(CC(=O)NC)CC1.
What is the InChIKey of 2-[1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidin-4-yl]-N-methylacetamide?
The InChIKey is RRMMDUMYNDXWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-3-9-20-18(21-10-6-16-5-4-13-24-16)22-11-7-15(8-12-22)14-17(23)19-2/h3-5,13,15H,1,6-12,14H2,2H3,(H,19,23)(H,20,21).
What are the key properties of 2-[1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidin-4-yl]-N-methylacetamide?
2-[1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidin-4-yl]-N-methylacetamide has a molecular weight of 332.45 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 136727088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).