2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C21H31IN4 — CID 111549212

IUPAC2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccc(C(C)C)cc1)NCCc1ccccn1.I
InChIInChI=1S/C21H30N4.HI/c1-17(2)19-11-9-18(10-12-19)7-6-15-24-21(22-3)25-16-13-20-8-4-5-14-23-20;/h4-5,8-12,14,17H,6-7,13,15-16H2,1-3H3,(H2,22,24,25);1H
InChIKeyFCPZSKDUPVVABP-UHFFFAOYSA-N
MW466.41 g/mol
LogP4.16
Rot. Bonds8

About 2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111549212) has the molecular formula C21H31IN4 and a molecular weight of 466.41 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111549212
Molecular FormulaC21H31IN4
Molecular Weight466.41 g/mol
Exact Mass466.16
IUPAC Name2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccc(C(C)C)cc1)NCCc1ccccn1.I
InChIInChI=1S/C21H30N4.HI/c1-17(2)19-11-9-18(10-12-19)7-6-15-24-21(22-3)25-16-13-20-8-4-5-14-23-20;/h4-5,8-12,14,17H,6-7,13,15-16H2,1-3H3,(H2,22,24,25);1H
InChIKeyFCPZSKDUPVVABP-UHFFFAOYSA-N
XLogP4.16
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 54.16
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111549497
2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193143
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194623
1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549261
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193839
2-methyl-1-(3-phenylbutyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111193666
1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193974
2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111549148
2-methyl-1-[2-(4-propan-2-ylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968847
1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 75534590
2-methyl-1-(6-methylheptan-2-yl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111173162
1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968525

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111549212) is 2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCCCc1ccc(C(C)C)cc1)NCCc1ccccn1.I.
What is the InChIKey of 2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is FCPZSKDUPVVABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4.HI/c1-17(2)19-11-9-18(10-12-19)7-6-15-24-21(22-3)25-16-13-20-8-4-5-14-23-20;/h4-5,8-12,14,17H,6-7,13,15-16H2,1-3H3,(H2,22,24,25);1H.
What are the key properties of 2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 466.41 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111549212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).