1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

C18H40IN5O — CID 111653521

IUPAC1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CCCOC)NCC1CCCN(C(C)C)C1.I
InChIInChI=1S/C18H39N5O.HI/c1-16(2)23-11-6-8-17(15-23)14-21-18(19-3)20-9-12-22(4)10-7-13-24-5;/h16-17H,6-15H2,1-5H3,(H2,19,20,21);1H
InChIKeyMGFSYVVXLKZBOE-UHFFFAOYSA-N
MW469.46 g/mol
LogP1.86
Rot. Bonds10

About 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111653521) has the molecular formula C18H40IN5O and a molecular weight of 469.46 g/mol. Its IUPAC name is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111653521
Molecular FormulaC18H40IN5O
Molecular Weight469.46 g/mol
Exact Mass469.23
IUPAC Name1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CCCOC)NCC1CCCN(C(C)C)C1.I
InChIInChI=1S/C18H39N5O.HI/c1-16(2)23-11-6-8-17(15-23)14-21-18(19-3)20-9-12-22(4)10-7-13-24-5;/h16-17H,6-15H2,1-5H3,(H2,19,20,21);1H
InChIKeyMGFSYVVXLKZBOE-UHFFFAOYSA-N
XLogP1.86
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 51.86
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-methoxyethyl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 110940126
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111692587
2-methyl-1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111228410
2-methyl-1-pentyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111129391
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111652322
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide
CID 111650745
1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 110916701
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111403896
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650910
1-(2-methoxyethyl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111758540
1-[(1-ethylpiperidin-3-yl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973911
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111650846

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111653521) is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCN(C)CCCOC)NCC1CCCN(C(C)C)C1.I.
What is the InChIKey of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is MGFSYVVXLKZBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N5O.HI/c1-16(2)23-11-6-8-17(15-23)14-21-18(19-3)20-9-12-22(4)10-7-13-24-5;/h16-17H,6-15H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 469.46 g/mol, XLogP of 1.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111653521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).