2-[(6-chloro-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide

C15H18ClIN4 — CID 111041944

IUPAC2-[(6-chloro-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2ccc(Cl)nc2)c1.I
InChIInChI=1S/C15H17ClN4.HI/c1-2-11-4-3-5-13(8-11)20-15(17)19-10-12-6-7-14(16)18-9-12;/h3-9H,2,10H2,1H3,(H3,17,19,20);1H
InChIKeyQMVSDNWPVYMECH-UHFFFAOYSA-N
MW416.69 g/mol
LogP3.84
Rot. Bonds4

About 2-[(6-chloro-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide

2-[(6-chloro-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide (PubChem CID 111041944) has the molecular formula C15H18ClIN4 and a molecular weight of 416.69 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
PubChem CID111041944
Molecular FormulaC15H18ClIN4
Molecular Weight416.69 g/mol
Exact Mass416.03
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2ccc(Cl)nc2)c1.I
InChIInChI=1S/C15H17ClN4.HI/c1-2-11-4-3-5-13(8-11)20-15(17)19-10-12-6-7-14(16)18-9-12;/h3-9H,2,10H2,1H3,(H3,17,19,20);1H
InChIKeyQMVSDNWPVYMECH-UHFFFAOYSA-N
XLogP3.84
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.69
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111800437
1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045961
1-(3-ethylphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111802467
2-[(3-ethoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111049449
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111071233
1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053940
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111055882
2-[[4-(ethoxymethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine
CID 111054127
1-(3-ethylphenyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111053403
1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035328
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine
CID 111071234
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111051075

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide (CID 111041944) is 2-[(6-chloro-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide is CCc1cccc(N/C(N)=N/Cc2ccc(Cl)nc2)c1.I.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
The InChIKey is QMVSDNWPVYMECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4.HI/c1-2-11-4-3-5-13(8-11)20-15(17)19-10-12-6-7-14(16)18-9-12;/h3-9H,2,10H2,1H3,(H3,17,19,20);1H.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
2-[(6-chloro-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide has a molecular weight of 416.69 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111041944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).