1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide

C18H34IN5O — CID 111303644

IUPAC1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
SMILESCCN(C)CCN/C(=N\C)NCC(c1ccco1)N1CCCCC1.I
InChIInChI=1S/C18H33N5O.HI/c1-4-22(3)13-10-20-18(19-2)21-15-16(17-9-8-14-24-17)23-11-6-5-7-12-23;/h8-9,14,16H,4-7,10-13,15H2,1-3H3,(H2,19,20,21);1H
InChIKeyXQCGNBMBPLLLHE-UHFFFAOYSA-N
MW463.41 g/mol
LogP2.54
Rot. Bonds8

About 1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111303644) has the molecular formula C18H34IN5O and a molecular weight of 463.41 g/mol. Its IUPAC name is 1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
PubChem CID111303644
Molecular FormulaC18H34IN5O
Molecular Weight463.41 g/mol
Exact Mass463.18
IUPAC Name1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
SMILESCCN(C)CCN/C(=N\C)NCC(c1ccco1)N1CCCCC1.I
InChIInChI=1S/C18H33N5O.HI/c1-4-22(3)13-10-20-18(19-2)21-15-16(17-9-8-14-24-17)23-11-6-5-7-12-23;/h8-9,14,16H,4-7,10-13,15H2,1-3H3,(H2,19,20,21);1H
InChIKeyXQCGNBMBPLLLHE-UHFFFAOYSA-N
XLogP2.54
TPSA56.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111303733
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650409
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111304883
1-[2-[ethyl(propyl)amino]ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111834225
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007978
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
3-[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111304300
1-(2-ethylsulfonylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111303767
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941436
1-(2-butoxyethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304282
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111008255
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941476

Frequently Asked Questions

What is the IUPAC name of 1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111303644) is 1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide is CCN(C)CCN/C(=N\C)NCC(c1ccco1)N1CCCCC1.I.
What is the InChIKey of 1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The InChIKey is XQCGNBMBPLLLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O.HI/c1-4-22(3)13-10-20-18(19-2)21-15-16(17-9-8-14-24-17)23-11-6-5-7-12-23;/h8-9,14,16H,4-7,10-13,15H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 463.41 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111303644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).