2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

C18H32IN5 — CID 111815041

IUPAC2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/Cc1ccc(N(C)C)cc1C.I
InChIInChI=1S/C18H31N5.HI/c1-5-23-10-6-7-17(23)13-21-18(19)20-12-15-8-9-16(22(3)4)11-14(15)2;/h8-9,11,17H,5-7,10,12-13H2,1-4H3,(H3,19,20,21);1H
InChIKeyRPSQRYAZFOXHLR-UHFFFAOYSA-N
MW445.39 g/mol
LogP2.57
Rot. Bonds6

About 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111815041) has the molecular formula C18H32IN5 and a molecular weight of 445.39 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111815041
Molecular FormulaC18H32IN5
Molecular Weight445.39 g/mol
Exact Mass445.17
IUPAC Name2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/Cc1ccc(N(C)C)cc1C.I
InChIInChI=1S/C18H31N5.HI/c1-5-23-10-6-7-17(23)13-21-18(19)20-12-15-8-9-16(22(3)4)11-14(15)2;/h8-9,11,17H,5-7,10,12-13H2,1-4H3,(H3,19,20,21);1H
InChIKeyRPSQRYAZFOXHLR-UHFFFAOYSA-N
XLogP2.57
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-[(2-ethylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111817670
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(naphthalen-1-ylmethyl)guanidine
CID 111046360
2-[(5-bromo-2-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111064562
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111044153
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111095756
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111044154
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053718
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065950
2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111045482
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111819099
2-[(5-bromothiophen-2-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111066995
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111805061

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111815041) is 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN1CCCC1CN/C(N)=N/Cc1ccc(N(C)C)cc1C.I.
What is the InChIKey of 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is RPSQRYAZFOXHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5.HI/c1-5-23-10-6-7-17(23)13-21-18(19)20-12-15-8-9-16(22(3)4)11-14(15)2;/h8-9,11,17H,5-7,10,12-13H2,1-4H3,(H3,19,20,21);1H.
What are the key properties of 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 445.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)-2-methylphenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111815041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).