1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

C17H36IN5 — CID 111870644

IUPAC1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCC1CC1.I
InChIInChI=1S/C17H35N5.HI/c1-5-18-17(19-12-15-6-7-15)20-13-16(14(2)3)22-10-8-21(4)9-11-22;/h14-16H,5-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyWBSUIVCPVQWBME-UHFFFAOYSA-N
MW437.41 g/mol
LogP1.84
Rot. Bonds7

About 1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111870644) has the molecular formula C17H36IN5 and a molecular weight of 437.41 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
PubChem CID111870644
Molecular FormulaC17H36IN5
Molecular Weight437.41 g/mol
Exact Mass437.20
IUPAC Name1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCC1CC1.I
InChIInChI=1S/C17H35N5.HI/c1-5-18-17(19-12-15-6-7-15)20-13-16(14(2)3)22-10-8-21(4)9-11-22;/h14-16H,5-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyWBSUIVCPVQWBME-UHFFFAOYSA-N
XLogP1.84
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 51.84
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-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111870645
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111391349
1-(3-butoxypropyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111240905
1-ethyl-3-(3-methoxypropyl)-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 110976593
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111248893
1-ethyl-2-(2-ethylbutyl)-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111891554
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111931790
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529212
1-(2-cyclopropylethyl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111604738
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135005
1-(cyclopropylmethyl)-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111890722
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349583

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 111870644) is 1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCC1CC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is WBSUIVCPVQWBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5.HI/c1-5-18-17(19-12-15-6-7-15)20-13-16(14(2)3)22-10-8-21(4)9-11-22;/h14-16H,5-13H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 437.41 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111870644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).