1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide

C20H35IN4O3 — CID 111680063

IUPAC1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(CCOC)C1CC1)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C20H34N4O3.HI/c1-16(27-19-7-5-6-18(14-19)26-4)15-23-20(21-2)22-10-11-24(12-13-25-3)17-8-9-17;/h5-7,14,16-17H,8-13,15H2,1-4H3,(H2,21,22,23);1H
InChIKeyCOHVRVXGNNCUST-UHFFFAOYSA-N
MW506.43 g/mol
LogP2.36
Rot. Bonds12

About 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide

1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111680063) has the molecular formula C20H35IN4O3 and a molecular weight of 506.43 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111680063
Molecular FormulaC20H35IN4O3
Molecular Weight506.43 g/mol
Exact Mass506.18
IUPAC Name1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(CCOC)C1CC1)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C20H34N4O3.HI/c1-16(27-19-7-5-6-18(14-19)26-4)15-23-20(21-2)22-10-11-24(12-13-25-3)17-8-9-17;/h5-7,14,16-17H,8-13,15H2,1-4H3,(H2,21,22,23);1H
InChIKeyCOHVRVXGNNCUST-UHFFFAOYSA-N
XLogP2.36
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methoxyethoxy)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679931
1-[2-[cyclopropyl(methyl)amino]propyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679477
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681903
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494985
1-(4-ethoxybutyl)-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679689
1-[2-(3-methoxyphenoxy)propyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111678891
1-[2-(3-chlorophenoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111491881
N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290688
N-cyclopentyl-3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111679982
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588606
3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111679911
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111502752

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111680063) is 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCN(CCOC)C1CC1)NCC(C)Oc1cccc(OC)c1.I.
What is the InChIKey of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is COHVRVXGNNCUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3.HI/c1-16(27-19-7-5-6-18(14-19)26-4)15-23-20(21-2)22-10-11-24(12-13-25-3)17-8-9-17;/h5-7,14,16-17H,8-13,15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 2.36, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111680063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).