1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

C17H36IN5O — CID 111416542

IUPAC1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCCC1)NCCN(CCOC)C1CC1.I
InChIInChI=1S/C17H35N5O.HI/c1-18-17(19-8-12-21-10-4-3-5-11-21)20-9-13-22(14-15-23-2)16-6-7-16;/h16H,3-15H2,1-2H3,(H2,18,19,20);1H
InChIKeyPAKMKARQZPQLNQ-UHFFFAOYSA-N
MW453.41 g/mol
LogP1.37
Rot. Bonds10

About 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111416542) has the molecular formula C17H36IN5O and a molecular weight of 453.41 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111416542
Molecular FormulaC17H36IN5O
Molecular Weight453.41 g/mol
Exact Mass453.20
IUPAC Name1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCCC1)NCCN(CCOC)C1CC1.I
InChIInChI=1S/C17H35N5O.HI/c1-18-17(19-8-12-21-10-4-3-5-11-21)20-9-13-22(14-15-23-2)16-6-7-16;/h16H,3-15H2,1-2H3,(H2,18,19,20);1H
InChIKeyPAKMKARQZPQLNQ-UHFFFAOYSA-N
XLogP1.37
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394243
1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939744
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110982416
1-butyl-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine
CID 111149772
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111406533
N-(2-methoxyethyl)-2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111415662
N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144043
1-[2-(4-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111196783
1-[2-(2-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine
CID 111883087
1-[[[N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570742
N-(2-methoxyethyl)-2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]acetamide
CID 111415663
1-(2-cyclopropylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111604792

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111416542) is 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is C/N=C(/NCCN1CCCCC1)NCCN(CCOC)C1CC1.I.
What is the InChIKey of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is PAKMKARQZPQLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O.HI/c1-18-17(19-8-12-21-10-4-3-5-11-21)20-9-13-22(14-15-23-2)16-6-7-16;/h16H,3-15H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 453.41 g/mol, XLogP of 1.37, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111416542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).