1,1,3,3-tetramethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C17H29IN4 — CID 111035331

IUPAC1,1,3,3-tetramethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCN(C)C(=NCc1ccc(CN2CCCC2)cc1)N(C)C.I
InChIInChI=1S/C17H28N4.HI/c1-19(2)17(20(3)4)18-13-15-7-9-16(10-8-15)14-21-11-5-6-12-21;/h7-10H,5-6,11-14H2,1-4H3;1H
InChIKeyBVTJELAFBGICDH-UHFFFAOYSA-N
MW416.35 g/mol
LogP2.88
Rot. Bonds4

About 1,1,3,3-tetramethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1,1,3,3-tetramethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111035331) has the molecular formula C17H29IN4 and a molecular weight of 416.35 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111035331
Molecular FormulaC17H29IN4
Molecular Weight416.35 g/mol
Exact Mass416.14
IUPAC Name1,1,3,3-tetramethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCN(C)C(=NCc1ccc(CN2CCCC2)cc1)N(C)C.I
InChIInChI=1S/C17H28N4.HI/c1-19(2)17(20(3)4)18-13-15-7-9-16(10-8-15)14-21-11-5-6-12-21;/h7-10H,5-6,11-14H2,1-4H3;1H
InChIKeyBVTJELAFBGICDH-UHFFFAOYSA-N
XLogP2.88
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110893080
1-cyclopropyl-1-methyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110029615
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111364944
2-[[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364595
2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111036355
2-[3-(4-benzylpiperazin-1-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111059138
1-butyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036349
1-(4-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035326
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411091
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111087115
1-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111125758
N'-[(4-chlorophenyl)methyl]-2-[4-(piperidin-1-ylmethyl)phenyl]ethanimidamide
CID 58742459

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,1,3,3-tetramethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111035331) is 1,1,3,3-tetramethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,1,3,3-tetramethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CN(C)C(=NCc1ccc(CN2CCCC2)cc1)N(C)C.I.
What is the InChIKey of 1,1,3,3-tetramethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is BVTJELAFBGICDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4.HI/c1-19(2)17(20(3)4)18-13-15-7-9-16(10-8-15)14-21-11-5-6-12-21;/h7-10H,5-6,11-14H2,1-4H3;1H.
What are the key properties of 1,1,3,3-tetramethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1,1,3,3-tetramethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 416.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111035331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).