3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide

C15H31IN4 — CID 109499511

IUPAC3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CC1CCCN1C)NCC.I
InChIInChI=1S/C15H30N4.HI/c1-5-7-8-11-19(4)15(16-6-2)17-13-14-10-9-12-18(14)3;/h5,14H,1,6-13H2,2-4H3,(H,16,17);1H
InChIKeyBTZRKEHVGCRJBT-UHFFFAOYSA-N
MW394.35 g/mol
LogP2.56
Rot. Bonds7

About 3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide

3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109499511) has the molecular formula C15H31IN4 and a molecular weight of 394.35 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
PubChem CID109499511
Molecular FormulaC15H31IN4
Molecular Weight394.35 g/mol
Exact Mass394.16
IUPAC Name3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CC1CCCN1C)NCC.I
InChIInChI=1S/C15H30N4.HI/c1-5-7-8-11-19(4)15(16-6-2)17-13-14-10-9-12-18(14)3;/h5,14H,1,6-13H2,2-4H3,(H,16,17);1H
InChIKeyBTZRKEHVGCRJBT-UHFFFAOYSA-N
XLogP2.56
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111160155
3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109483318
1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109498685
3-ethyl-1-methyl-1-pent-4-enyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 109497966
3-ethyl-1-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1-pent-4-enylguanidine;hydroiodide
CID 109495870
3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 109483847
3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide
CID 109497739
3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-pent-4-enylguanidine
CID 109498636
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109484075
2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498597
3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497709
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111293709

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide (CID 109499511) is 3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N/CC1CCCN1C)NCC.I.
What is the InChIKey of 3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is BTZRKEHVGCRJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4.HI/c1-5-7-8-11-19(4)15(16-6-2)17-13-14-10-9-12-18(14)3;/h5,14H,1,6-13H2,2-4H3,(H,16,17);1H.
What are the key properties of 3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide?
3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 394.35 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109499511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).