1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C17H36IN5 — CID 111319313

IUPAC1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)N(C)C1CC1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C17H35N5.HI/c1-13(2)22-10-8-15(9-11-22)20-17(18-4)19-12-14(3)21(5)16-6-7-16;/h13-16H,6-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyIRECUFJRSBPCQL-UHFFFAOYSA-N
MW437.41 g/mol
LogP2.12
Rot. Bonds6

About 1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111319313) has the molecular formula C17H36IN5 and a molecular weight of 437.41 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111319313
Molecular FormulaC17H36IN5
Molecular Weight437.41 g/mol
Exact Mass437.20
IUPAC Name1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)N(C)C1CC1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C17H35N5.HI/c1-13(2)22-10-8-15(9-11-22)20-17(18-4)19-12-14(3)21(5)16-6-7-16;/h13-16H,6-12H2,1-5H3,(H2,18,19,20);1H
InChIKeyIRECUFJRSBPCQL-UHFFFAOYSA-N
XLogP2.12
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317343
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317344
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319009
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910584
1-butan-2-yl-3-[2-[cyclopropyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 110945531
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318645
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228600
1-[2-[cyclopropyl(methyl)amino]propyl]-3-(2-ethylbutyl)-2-methylguanidine
CID 111891399
tert-butyl 3-[[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465389
1-(3-ethoxypropyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317829
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111922772
1-[2-[cyclopropyl(methyl)amino]propyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111920270

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111319313) is 1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is C/N=C(\NCC(C)N(C)C1CC1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is IRECUFJRSBPCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5.HI/c1-13(2)22-10-8-15(9-11-22)20-17(18-4)19-12-14(3)21(5)16-6-7-16;/h13-16H,6-12H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 437.41 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111319313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).