1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C18H30IN5 — CID 109499481

IUPAC1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1ccnc(N2CCCC2)c1.I
InChIInChI=1S/C18H29N5.HI/c1-4-5-6-11-22(3)18(19-2)21-15-16-9-10-20-17(14-16)23-12-7-8-13-23;/h4,9-10,14H,1,5-8,11-13,15H2,2-3H3,(H,19,21);1H
InChIKeyANZUIEWAMKARCO-UHFFFAOYSA-N
MW443.38 g/mol
LogP3.27
Rot. Bonds7

About 1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 109499481) has the molecular formula C18H30IN5 and a molecular weight of 443.38 g/mol. Its IUPAC name is 1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID109499481
Molecular FormulaC18H30IN5
Molecular Weight443.38 g/mol
Exact Mass443.15
IUPAC Name1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1ccnc(N2CCCC2)c1.I
InChIInChI=1S/C18H29N5.HI/c1-4-5-6-11-22(3)18(19-2)21-15-16-9-10-20-17(14-16)23-12-7-8-13-23;/h4,9-10,14H,1,5-8,11-13,15H2,2-3H3,(H,19,21);1H
InChIKeyANZUIEWAMKARCO-UHFFFAOYSA-N
XLogP3.27
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-1-pent-4-enyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 109497734
1-hept-6-enyl-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 109484528
1,2-dimethyl-3-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-1-pent-4-enylguanidine
CID 109498766
1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 109497928
3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497476
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111293419
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111275672
3-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111983995
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111276371
1,2-dimethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109497024
3-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111159072
N-[3-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 109497163

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 109499481) is 1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCc1ccnc(N2CCCC2)c1.I.
What is the InChIKey of 1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is ANZUIEWAMKARCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5.HI/c1-4-5-6-11-22(3)18(19-2)21-15-16-9-10-20-17(14-16)23-12-7-8-13-23;/h4,9-10,14H,1,5-8,11-13,15H2,2-3H3,(H,19,21);1H.
What are the key properties of 1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 443.38 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109499481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).