1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide

C19H32FIN4O — CID 111685023

IUPAC1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(C(C)C)C1CC1)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C19H31FN4O.HI/c1-14(2)24(16-9-10-16)12-11-22-19(21-4)23-13-15(3)25-18-8-6-5-7-17(18)20;/h5-8,14-16H,9-13H2,1-4H3,(H2,21,22,23);1H
InChIKeyRXMNLWMMWHKYKP-UHFFFAOYSA-N
MW478.39 g/mol
LogP3.25
Rot. Bonds9

About 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide

1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111685023) has the molecular formula C19H32FIN4O and a molecular weight of 478.39 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111685023
Molecular FormulaC19H32FIN4O
Molecular Weight478.39 g/mol
Exact Mass478.16
IUPAC Name1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(C(C)C)C1CC1)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C19H31FN4O.HI/c1-14(2)24(16-9-10-16)12-11-22-19(21-4)23-13-15(3)25-18-8-6-5-7-17(18)20;/h5-8,14-16H,9-13H2,1-4H3,(H2,21,22,23);1H
InChIKeyRXMNLWMMWHKYKP-UHFFFAOYSA-N
XLogP3.25
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 53.25
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-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362209
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494981
1-[2-(2-fluorophenoxy)propyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494721
N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111685041
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881739
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111501906
1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
CID 111492876
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111684743
N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111683761
1-[3-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111684737
N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111684377
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111684029

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111685023) is 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCN(C(C)C)C1CC1)NCC(C)Oc1ccccc1F.I.
What is the InChIKey of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is RXMNLWMMWHKYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O.HI/c1-14(2)24(16-9-10-16)12-11-22-19(21-4)23-13-15(3)25-18-8-6-5-7-17(18)20;/h5-8,14-16H,9-13H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 478.39 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111685023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).