1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide

C20H44IN5O — CID 111691409

IUPAC1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCN1CC(C)OC(C)C1)NCCCN(C(C)C)C(C)C.I
InChIInChI=1S/C20H43N5O.HI/c1-16(2)25(17(3)4)13-9-11-23-20(21-7)22-10-8-12-24-14-18(5)26-19(6)15-24;/h16-19H,8-15H2,1-7H3,(H2,21,22,23);1H
InChIKeyDOJLFWZZCUPEQE-UHFFFAOYSA-N
MW497.51 g/mol
LogP2.78
Rot. Bonds10

About 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide (PubChem CID 111691409) has the molecular formula C20H44IN5O and a molecular weight of 497.51 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
PubChem CID111691409
Molecular FormulaC20H44IN5O
Molecular Weight497.51 g/mol
Exact Mass497.26
IUPAC Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCN1CC(C)OC(C)C1)NCCCN(C(C)C)C(C)C.I
InChIInChI=1S/C20H43N5O.HI/c1-16(2)25(17(3)4)13-9-11-23-20(21-7)22-10-8-12-24-14-18(5)26-19(6)15-24;/h16-19H,8-15H2,1-7H3,(H2,21,22,23);1H
InChIKeyDOJLFWZZCUPEQE-UHFFFAOYSA-N
XLogP2.78
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 52.78
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-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110982922
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942539
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 51131455
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111717474
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962521
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950065
N-tert-butyl-2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111384889
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903667
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 111949830
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258542
1-butyl-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111692306
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111691437

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide (CID 111691409) is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCN1CC(C)OC(C)C1)NCCCN(C(C)C)C(C)C.I.
What is the InChIKey of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?
The InChIKey is DOJLFWZZCUPEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N5O.HI/c1-16(2)25(17(3)4)13-9-11-23-20(21-7)22-10-8-12-24-14-18(5)26-19(6)15-24;/h16-19H,8-15H2,1-7H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide has a molecular weight of 497.51 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111691409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).