2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

C15H23IN4O — CID 111807589

IUPAC2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1ccnc(OCC2CC2)c1.I
InChIInChI=1S/C15H22N4O.HI/c1-11(2)8-18-15(16)19-9-13-5-6-17-14(7-13)20-10-12-3-4-12;/h5-7,12H,1,3-4,8-10H2,2H3,(H3,16,18,19);1H
InChIKeyPXNSBRNDWQNPND-UHFFFAOYSA-N
MW402.28 g/mol
LogP2.47
Rot. Bonds7

About 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111807589) has the molecular formula C15H23IN4O and a molecular weight of 402.28 g/mol. Its IUPAC name is 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111807589
Molecular FormulaC15H23IN4O
Molecular Weight402.28 g/mol
Exact Mass402.09
IUPAC Name2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1ccnc(OCC2CC2)c1.I
InChIInChI=1S/C15H22N4O.HI/c1-11(2)8-18-15(16)19-9-13-5-6-17-14(7-13)20-10-12-3-4-12;/h5-7,12H,1,3-4,8-10H2,2H3,(H3,16,18,19);1H
InChIKeyPXNSBRNDWQNPND-UHFFFAOYSA-N
XLogP2.47
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 52.47
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111086466
1-(2-methylprop-2-enyl)-2-[(2-methyl-4-pyridinyl)methyl]guanidine
CID 122097165
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(4-methylphenyl)guanidine
CID 111807580
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111807569
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111807593
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111805504
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111807576
1-benzyl-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111758629
2-[[N'-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111767020
N-tert-butyl-2-[[N'-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111767708
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111758876
2-[(6-methoxy-3-pyridinyl)methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111038772

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111807589) is 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)CN/C(N)=N/Cc1ccnc(OCC2CC2)c1.I.
What is the InChIKey of 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is PXNSBRNDWQNPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O.HI/c1-11(2)8-18-15(16)19-9-13-5-6-17-14(7-13)20-10-12-3-4-12;/h5-7,12H,1,3-4,8-10H2,2H3,(H3,16,18,19);1H.
What are the key properties of 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 402.28 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111807589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).