1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C20H40IN5 — CID 111387186

IUPAC1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCC(C)CC1)NCCN(CC1CC1)C1CC1.I
InChIInChI=1S/C20H39N5.HI/c1-17-8-13-24(14-9-17)12-3-10-22-20(21-2)23-11-15-25(19-6-7-19)16-18-4-5-18;/h17-19H,3-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyXLHJPQHHAXCSOC-UHFFFAOYSA-N
MW477.48 g/mol
LogP2.77
Rot. Bonds10

About 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111387186) has the molecular formula C20H40IN5 and a molecular weight of 477.48 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111387186
Molecular FormulaC20H40IN5
Molecular Weight477.48 g/mol
Exact Mass477.23
IUPAC Name1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCC(C)CC1)NCCN(CC1CC1)C1CC1.I
InChIInChI=1S/C20H39N5.HI/c1-17-8-13-24(14-9-17)12-3-10-22-20(21-2)23-11-15-25(19-6-7-19)16-18-4-5-18;/h17-19H,3-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyXLHJPQHHAXCSOC-UHFFFAOYSA-N
XLogP2.77
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 52.77
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-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370668
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-pentylguanidine
CID 111130336
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982652
1-(cyclopropylmethyl)-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111868254
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405274
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962772
1-(3-cyclohexyloxypropyl)-3-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111397437
N',4-dimethyl-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111211910
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626721
2-methyl-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111387677
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387727
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111610448

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111387186) is 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCN1CCC(C)CC1)NCCN(CC1CC1)C1CC1.I.
What is the InChIKey of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is XLHJPQHHAXCSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5.HI/c1-17-8-13-24(14-9-17)12-3-10-22-20(21-2)23-11-15-25(19-6-7-19)16-18-4-5-18;/h17-19H,3-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 477.48 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111387186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).