1-(1-methoxypropan-2-yl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C15H33IN4O — CID 111237540

IUPAC1-(1-methoxypropan-2-yl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCC(C)CC1)NC(C)COC.I
InChIInChI=1S/C15H32N4O.HI/c1-13-6-10-19(11-7-13)9-5-8-17-15(16-3)18-14(2)12-20-4;/h13-14H,5-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyKAUHMPMMQVAPBZ-UHFFFAOYSA-N
MW412.36 g/mol
LogP1.93
Rot. Bonds7

About 1-(1-methoxypropan-2-yl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

1-(1-methoxypropan-2-yl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111237540) has the molecular formula C15H33IN4O and a molecular weight of 412.36 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111237540
Molecular FormulaC15H33IN4O
Molecular Weight412.36 g/mol
Exact Mass412.17
IUPAC Name1-(1-methoxypropan-2-yl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCC(C)CC1)NC(C)COC.I
InChIInChI=1S/C15H32N4O.HI/c1-13-6-10-19(11-7-13)9-5-8-17-15(16-3)18-14(2)12-20-4;/h13-14H,5-12H2,1-4H3,(H2,16,17,18);1H
InChIKeyKAUHMPMMQVAPBZ-UHFFFAOYSA-N
XLogP1.93
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butan-2-yl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110943787
1-[2-(azepan-1-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235502
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387829
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111237337
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386749
2-methyl-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111387677
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111234702
1-(2-methoxyethyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237010
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982652
1-(1-methoxypropan-2-yl)-2-methyl-3-(4-methylpentyl)guanidine
CID 111236637
1-(cyclopropylmethyl)-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111868254
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387258

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111237540) is 1-(1-methoxypropan-2-yl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCN1CCC(C)CC1)NC(C)COC.I.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is KAUHMPMMQVAPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O.HI/c1-13-6-10-19(11-7-13)9-5-8-17-15(16-3)18-14(2)12-20-4;/h13-14H,5-12H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-(1-methoxypropan-2-yl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
1-(1-methoxypropan-2-yl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 412.36 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111237540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).