1-(3-cyclopropylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide

C21H35IN4O2 — CID 111795474

IUPAC1-(3-cyclopropylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCC1CC1)NCC(c1ccc(OC)cc1)N1CCOCC1.I
InChIInChI=1S/C21H34N4O2.HI/c1-22-21(23-11-3-4-17-5-6-17)24-16-20(25-12-14-27-15-13-25)18-7-9-19(26-2)10-8-18;/h7-10,17,20H,3-6,11-16H2,1-2H3,(H2,22,23,24);1H
InChIKeySYXPUBLWSICUIK-UHFFFAOYSA-N
MW502.44 g/mol
LogP3.04
Rot. Bonds9

About 1-(3-cyclopropylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide

1-(3-cyclopropylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111795474) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is 1-(3-cyclopropylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclopropylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
PubChem CID111795474
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC Name1-(3-cyclopropylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCC1CC1)NCC(c1ccc(OC)cc1)N1CCOCC1.I
InChIInChI=1S/C21H34N4O2.HI/c1-22-21(23-11-3-4-17-5-6-17)24-16-20(25-12-14-27-15-13-25)18-7-9-19(26-2)10-8-18;/h7-10,17,20H,3-6,11-16H2,1-2H3,(H2,22,23,24);1H
InChIKeySYXPUBLWSICUIK-UHFFFAOYSA-N
XLogP3.04
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111309697
1-hexyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111160823
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778612
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111309240
1-[(4-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111181672
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pent-3-enylguanidine;hydroiodide
CID 111587956
1-[2-(azepan-1-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111309453
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(5-piperidin-1-ylpentyl)guanidine
CID 111784103
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111837786
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111309675
1-[3-(furan-2-ylmethoxy)propyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111309649
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111309834

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopropylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-cyclopropylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide (CID 111795474) is 1-(3-cyclopropylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclopropylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclopropylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCC1CC1)NCC(c1ccc(OC)cc1)N1CCOCC1.I.
What is the InChIKey of 1-(3-cyclopropylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
The InChIKey is SYXPUBLWSICUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-22-21(23-11-3-4-17-5-6-17)24-16-20(25-12-14-27-15-13-25)18-7-9-19(26-2)10-8-18;/h7-10,17,20H,3-6,11-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-(3-cyclopropylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
1-(3-cyclopropylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopropylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111795474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).