1-tert-butyl-2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

C17H28ClIN4 — CID 111054522

IUPAC1-tert-butyl-2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CC(c1cccc(Cl)c1)N1CCCC1.I
InChIInChI=1S/C17H27ClN4.HI/c1-17(2,3)21-16(19)20-12-15(22-9-4-5-10-22)13-7-6-8-14(18)11-13;/h6-8,11,15H,4-5,9-10,12H2,1-3H3,(H3,19,20,21);1H
InChIKeyRSUCASCGDYIGTO-UHFFFAOYSA-N
MW450.80 g/mol
LogP3.80
Rot. Bonds4

About 1-tert-butyl-2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

1-tert-butyl-2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111054522) has the molecular formula C17H28ClIN4 and a molecular weight of 450.80 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
PubChem CID111054522
Molecular FormulaC17H28ClIN4
Molecular Weight450.80 g/mol
Exact Mass450.10
IUPAC Name1-tert-butyl-2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CC(c1cccc(Cl)c1)N1CCCC1.I
InChIInChI=1S/C17H27ClN4.HI/c1-17(2,3)21-16(19)20-12-15(22-9-4-5-10-22)13-7-6-8-14(18)11-13;/h6-8,11,15H,4-5,9-10,12H2,1-3H3,(H3,19,20,21);1H
InChIKeyRSUCASCGDYIGTO-UHFFFAOYSA-N
XLogP3.80
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.80
LogP ≤ 53.80
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'}

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Related Compounds

1-tert-butyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111029760
1-tert-butyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111027151
2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111054554
1-tert-butyl-2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine
CID 110966652
1-tert-butyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111054364
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111098618
1-tert-butyl-2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111054726
N'-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]piperidine-1-carboximidamide;hydroiodide
CID 111098692
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111098614
2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111848869
1-tert-butyl-2-[1-(3-chlorophenyl)ethyl]guanidine
CID 62363103
N-tert-butyl-2-[[[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-(ethylamino)methylidene]amino]acetamide
CID 111383632

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (CID 111054522) is 1-tert-butyl-2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is CC(C)(C)N/C(N)=N/CC(c1cccc(Cl)c1)N1CCCC1.I.
What is the InChIKey of 1-tert-butyl-2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The InChIKey is RSUCASCGDYIGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4.HI/c1-17(2,3)21-16(19)20-12-15(22-9-4-5-10-22)13-7-6-8-14(18)11-13;/h6-8,11,15H,4-5,9-10,12H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 1-tert-butyl-2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
1-tert-butyl-2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 450.80 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111054522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).