2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide

C22H29IN4 — CID 111774029

IUPAC2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(N2CC=CC2)c1)NCc1ccc(C)cc1.I
InChIInChI=1S/C22H28N4.HI/c1-3-23-22(24-16-19-11-9-18(2)10-12-19)25-17-20-7-6-8-21(15-20)26-13-4-5-14-26;/h4-12,15H,3,13-14,16-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyYUVMDJBSFQLGAS-UHFFFAOYSA-N
MW476.41 g/mol
LogP4.24
Rot. Bonds6

About 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide

2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111774029) has the molecular formula C22H29IN4 and a molecular weight of 476.41 g/mol. Its IUPAC name is 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111774029
Molecular FormulaC22H29IN4
Molecular Weight476.41 g/mol
Exact Mass476.14
IUPAC Name2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(N2CC=CC2)c1)NCc1ccc(C)cc1.I
InChIInChI=1S/C22H28N4.HI/c1-3-23-22(24-16-19-11-9-18(2)10-12-19)25-17-20-7-6-8-21(15-20)26-13-4-5-14-26;/h4-12,15H,3,13-14,16-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyYUVMDJBSFQLGAS-UHFFFAOYSA-N
XLogP4.24
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-benzyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111770589
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111773769
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111773275
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine
CID 111774144
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111774036
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111775351
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-pentylguanidine
CID 111772088
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1,3-diethylguanidine
CID 111456453
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243495
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243677
1-cyclopentyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-ethylguanidine
CID 111771218
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111244832

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111774029) is 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(N2CC=CC2)c1)NCc1ccc(C)cc1.I.
What is the InChIKey of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is YUVMDJBSFQLGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4.HI/c1-3-23-22(24-16-19-11-9-18(2)10-12-19)25-17-20-7-6-8-21(15-20)26-13-4-5-14-26;/h4-12,15H,3,13-14,16-17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 476.41 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111774029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).