1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide

C18H33IN4O — CID 111770058

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N/CC(C)C)NCCc1ccco1.I
InChIInChI=1S/C18H32N4O.HI/c1-4-22-11-5-7-16(22)14-21-18(20-13-15(2)3)19-10-9-17-8-6-12-23-17;/h6,8,12,15-16H,4-5,7,9-11,13-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyOQRMIQBBOKKHSX-UHFFFAOYSA-N
MW448.39 g/mol
LogP3.12
Rot. Bonds8

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide

1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111770058) has the molecular formula C18H33IN4O and a molecular weight of 448.39 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111770058
Molecular FormulaC18H33IN4O
Molecular Weight448.39 g/mol
Exact Mass448.17
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N/CC(C)C)NCCc1ccco1.I
InChIInChI=1S/C18H32N4O.HI/c1-4-22-11-5-7-16(22)14-21-18(20-13-15(2)3)19-10-9-17-8-6-12-23-17;/h6,8,12,15-16H,4-5,7,9-11,13-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyOQRMIQBBOKKHSX-UHFFFAOYSA-N
XLogP3.12
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.12
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'}

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Related Compounds

1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111491336
2-(cyclopropylmethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111842054
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111841411
1-(2-ethoxyethyl)-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111842213
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]guanidine;hydroiodide
CID 110051739
1-cyclopent-3-en-1-yl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110059681
2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 110052372
1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110051175
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110051389
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111262093
N'-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(furan-2-yl)ethyl]piperidine-1-carboximidamide
CID 110053900
1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111777415

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide (CID 111770058) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide is CCN1CCCC1CN/C(=N/CC(C)C)NCCc1ccco1.I.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is OQRMIQBBOKKHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O.HI/c1-4-22-11-5-7-16(22)14-21-18(20-13-15(2)3)19-10-9-17-8-6-12-23-17;/h6,8,12,15-16H,4-5,7,9-11,13-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 448.39 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111770058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).