1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide

C21H36IN5O3 — CID 111310021

IUPAC1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CN(C)CCO1)NCC(c1ccc(OC)cc1)N1CCOCC1.I
InChIInChI=1S/C21H35N5O3.HI/c1-22-21(23-14-19-16-25(2)8-13-29-19)24-15-20(26-9-11-28-12-10-26)17-4-6-18(27-3)7-5-17;/h4-7,19-20H,8-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyBSKMWOSLVJOBGF-UHFFFAOYSA-N
MW533.46 g/mol
LogP1.18
Rot. Bonds7

About 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide

1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111310021) has the molecular formula C21H36IN5O3 and a molecular weight of 533.46 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111310021
Molecular FormulaC21H36IN5O3
Molecular Weight533.46 g/mol
Exact Mass533.19
IUPAC Name1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CN(C)CCO1)NCC(c1ccc(OC)cc1)N1CCOCC1.I
InChIInChI=1S/C21H35N5O3.HI/c1-22-21(23-14-19-16-25(2)8-13-29-19)24-15-20(26-9-11-28-12-10-26)17-4-6-18(27-3)7-5-17;/h4-7,19-20H,8-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyBSKMWOSLVJOBGF-UHFFFAOYSA-N
XLogP1.18
TPSA70.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.46
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136985
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111765251
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111291806
1-[(4-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111181672
1-(3-cyclopropylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111795474
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111309497
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-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111309697
methyl 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111310051
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111309730
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778612
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111679506

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide (CID 111310021) is 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCC1CN(C)CCO1)NCC(c1ccc(OC)cc1)N1CCOCC1.I.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is BSKMWOSLVJOBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3.HI/c1-22-21(23-14-19-16-25(2)8-13-29-19)24-15-20(26-9-11-28-12-10-26)17-4-6-18(27-3)7-5-17;/h4-7,19-20H,8-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide?
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111310021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).