1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C20H35IN4 — CID 111282928

IUPAC1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCc1ccc(CN(C)/C(=N/C)NCCCCN2CCCC2)cc1.I
InChIInChI=1S/C20H34N4.HI/c1-4-18-9-11-19(12-10-18)17-23(3)20(21-2)22-13-5-6-14-24-15-7-8-16-24;/h9-12H,4-8,13-17H2,1-3H3,(H,21,22);1H
InChIKeyQBNRGIJCMVVKPG-UHFFFAOYSA-N
MW458.43 g/mol
LogP3.75
Rot. Bonds8

About 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 111282928) has the molecular formula C20H35IN4 and a molecular weight of 458.43 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID111282928
Molecular FormulaC20H35IN4
Molecular Weight458.43 g/mol
Exact Mass458.19
IUPAC Name1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCc1ccc(CN(C)/C(=N/C)NCCCCN2CCCC2)cc1.I
InChIInChI=1S/C20H34N4.HI/c1-4-18-9-11-19(12-10-18)17-23(3)20(21-2)22-13-5-6-14-24-15-7-8-16-24;/h9-12H,4-8,13-17H2,1-3H3,(H,21,22);1H
InChIKeyQBNRGIJCMVVKPG-UHFFFAOYSA-N
XLogP3.75
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
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-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111274781
1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 75371815
1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine
CID 110950714
1-[(4-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine
CID 111275109
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111292798
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111307402
3-[2-(azepan-1-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271802
methyl 5-[[N-[(4-ethylphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111283030
1-[(4-ethylphenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine;hydroiodide
CID 111282956
1-[(2-chlorophenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine;hydroiodide
CID 111294744
1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299583
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111285864

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 111282928) is 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is CCc1ccc(CN(C)/C(=N/C)NCCCCN2CCCC2)cc1.I.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is QBNRGIJCMVVKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4.HI/c1-4-18-9-11-19(12-10-18)17-23(3)20(21-2)22-13-5-6-14-24-15-7-8-16-24;/h9-12H,4-8,13-17H2,1-3H3,(H,21,22);1H.
What are the key properties of 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 458.43 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111282928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).