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

C18H33IN4O2 — CID 110051739

IUPAC2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]guanidine;hydroiodide
SMILESCC[C@H](CO)N/C(=N/CC1CCCN1CC)NCCc1ccco1.I
InChIInChI=1S/C18H32N4O2.HI/c1-3-15(14-23)21-18(19-10-9-17-8-6-12-24-17)20-13-16-7-5-11-22(16)4-2;/h6,8,12,15-16,23H,3-5,7,9-11,13-14H2,1-2H3,(H2,19,20,21);1H/t15-,16?;/m1./s1
InChIKeyCHKAUMUHDGMMMX-PGZQCDFOSA-N
MW464.39 g/mol
LogP2.23
Rot. Bonds9

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

2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]guanidine;hydroiodide (PubChem CID 110051739) has the molecular formula C18H33IN4O2 and a molecular weight of 464.39 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]guanidine;hydroiodide
PubChem CID110051739
Molecular FormulaC18H33IN4O2
Molecular Weight464.39 g/mol
Exact Mass464.16
IUPAC Name2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]guanidine;hydroiodide
SMILESCC[C@H](CO)N/C(=N/CC1CCCN1CC)NCCc1ccco1.I
InChIInChI=1S/C18H32N4O2.HI/c1-3-15(14-23)21-18(19-10-9-17-8-6-12-24-17)20-13-16-7-5-11-22(16)4-2;/h6,8,12,15-16,23H,3-5,7,9-11,13-14H2,1-2H3,(H2,19,20,21);1H/t15-,16?;/m1./s1
InChIKeyCHKAUMUHDGMMMX-PGZQCDFOSA-N
XLogP2.23
TPSA73.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 52.23
H-Bond Donors ≤ 53
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-ethoxyethyl)-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111842213
1-cyclopent-3-en-1-yl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110059681
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110051389
2-(cyclopropylmethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111842054
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111262093
4-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide
CID 110055015
1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110051175
N'-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(furan-2-yl)ethyl]piperidine-1-carboximidamide
CID 110053900
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111770058
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111491336
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]guanidine;hydroiodide
CID 110055083
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 110055501

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]guanidine;hydroiodide?
The IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]guanidine;hydroiodide (CID 110051739) is 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]guanidine;hydroiodide?
The canonical SMILES for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]guanidine;hydroiodide is CC[C@H](CO)N/C(=N/CC1CCCN1CC)NCCc1ccco1.I.
What is the InChIKey of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]guanidine;hydroiodide?
The InChIKey is CHKAUMUHDGMMMX-PGZQCDFOSA-N. The full InChI is InChI=1S/C18H32N4O2.HI/c1-3-15(14-23)21-18(19-10-9-17-8-6-12-24-17)20-13-16-7-5-11-22(16)4-2;/h6,8,12,15-16,23H,3-5,7,9-11,13-14H2,1-2H3,(H2,19,20,21);1H/t15-,16?;/m1./s1.
What are the key properties of 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]guanidine;hydroiodide?
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]guanidine;hydroiodide has a molecular weight of 464.39 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[(2R)-1-hydroxybutan-2-yl]guanidine;hydroiodide is sourced from PubChem (CID 110051739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).