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

C19H42IN5O — CID 111240398

IUPAC1-(3-butoxypropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCC(C(C)C)N1CCN(C)CC1.I
InChIInChI=1S/C19H41N5O.HI/c1-6-7-14-25-15-8-9-21-19(20-4)22-16-18(17(2)3)24-12-10-23(5)11-13-24;/h17-18H,6-16H2,1-5H3,(H2,20,21,22);1H
InChIKeyBXRIBCVVEIMEAA-UHFFFAOYSA-N
MW483.48 g/mol
LogP2.25
Rot. Bonds11

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

1-(3-butoxypropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111240398) has the molecular formula C19H42IN5O and a molecular weight of 483.48 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
PubChem CID111240398
Molecular FormulaC19H42IN5O
Molecular Weight483.48 g/mol
Exact Mass483.24
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCC(C(C)C)N1CCN(C)CC1.I
InChIInChI=1S/C19H41N5O.HI/c1-6-7-14-25-15-8-9-21-19(20-4)22-16-18(17(2)3)24-12-10-23(5)11-13-24;/h17-18H,6-16H2,1-5H3,(H2,20,21,22);1H
InChIKeyBXRIBCVVEIMEAA-UHFFFAOYSA-N
XLogP2.25
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111406892
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111693784
1-(3-butoxypropyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111240905
1-(3-cyclopentylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111946772
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626104
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111944840
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403823
1-(2-ethylbutyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111891371
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111393154
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111393155
1-(3-butoxypropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111238754
1-(3-butoxypropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111238908

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 111240398) is 1-(3-butoxypropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is CCCCOCCCN/C(=N\C)NCC(C(C)C)N1CCN(C)CC1.I.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is BXRIBCVVEIMEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N5O.HI/c1-6-7-14-25-15-8-9-21-19(20-4)22-16-18(17(2)3)24-12-10-23(5)11-13-24;/h17-18H,6-16H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
1-(3-butoxypropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 483.48 g/mol, XLogP of 2.25, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111240398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).