1-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide

C23H41IN6O2 — CID 111304172

IUPAC1-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
SMILESCCN/C(=N\CC(c1ccco1)N1CCCCC1)NCCCN1CCCC(C(N)=O)C1.I
InChIInChI=1S/C23H40N6O2.HI/c1-2-25-23(26-11-8-13-28-12-6-9-19(18-28)22(24)30)27-17-20(21-10-7-16-31-21)29-14-4-3-5-15-29;/h7,10,16,19-20H,2-6,8-9,11-15,17-18H2,1H3,(H2,24,30)(H2,25,26,27);1H
InChIKeyRQPZUMPQUUGPLI-UHFFFAOYSA-N
MW560.53 g/mol
LogP2.57
Rot. Bonds10

About 1-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide

1-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111304172) has the molecular formula C23H41IN6O2 and a molecular weight of 560.53 g/mol. Its IUPAC name is 1-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
PubChem CID111304172
Molecular FormulaC23H41IN6O2
Molecular Weight560.53 g/mol
Exact Mass560.23
IUPAC Name1-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
SMILESCCN/C(=N\CC(c1ccco1)N1CCCCC1)NCCCN1CCCC(C(N)=O)C1.I
InChIInChI=1S/C23H40N6O2.HI/c1-2-25-23(26-11-8-13-28-12-6-9-19(18-28)22(24)30)27-17-20(21-10-7-16-31-21)29-14-4-3-5-15-29;/h7,10,16,19-20H,2-6,8-9,11-15,17-18H2,1H3,(H2,24,30)(H2,25,26,27);1H
InChIKeyRQPZUMPQUUGPLI-UHFFFAOYSA-N
XLogP2.57
TPSA99.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.53
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111303909
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111304936
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(methanesulfonamido)propyl]guanidine
CID 111007635
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626761
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111008146
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111304178
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111765197
1-[3-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111677012
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111007996
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111303913
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111305062
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111007520

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The IUPAC name of 1-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide (CID 111304172) is 1-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide.
What is the SMILES notation for 1-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The canonical SMILES for 1-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide is CCN/C(=N\CC(c1ccco1)N1CCCCC1)NCCCN1CCCC(C(N)=O)C1.I.
What is the InChIKey of 1-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The InChIKey is RQPZUMPQUUGPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O2.HI/c1-2-25-23(26-11-8-13-28-12-6-9-19(18-28)22(24)30)27-17-20(21-10-7-16-31-21)29-14-4-3-5-15-29;/h7,10,16,19-20H,2-6,8-9,11-15,17-18H2,1H3,(H2,24,30)(H2,25,26,27);1H.
What are the key properties of 1-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide?
1-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 560.53 g/mol, XLogP of 2.57, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111304172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).