2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

C21H31IN4O — CID 111096065

IUPAC2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCc1ccc(C(C/N=C(\N)Nc2cccc(C(C)C)c2)N2CCCC2)o1.I
InChIInChI=1S/C21H30N4O.HI/c1-15(2)17-7-6-8-18(13-17)24-21(22)23-14-19(25-11-4-5-12-25)20-10-9-16(3)26-20;/h6-10,13,15,19H,4-5,11-12,14H2,1-3H3,(H3,22,23,24);1H
InChIKeyVDPGVUQTPVAINM-UHFFFAOYSA-N
MW482.41 g/mol
LogP4.89
Rot. Bonds6

About 2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111096065) has the molecular formula C21H31IN4O and a molecular weight of 482.41 g/mol. Its IUPAC name is 2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111096065
Molecular FormulaC21H31IN4O
Molecular Weight482.41 g/mol
Exact Mass482.15
IUPAC Name2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCc1ccc(C(C/N=C(\N)Nc2cccc(C(C)C)c2)N2CCCC2)o1.I
InChIInChI=1S/C21H30N4O.HI/c1-15(2)17-7-6-8-18(13-17)24-21(22)23-14-19(25-11-4-5-12-25)20-10-9-16(3)26-20;/h6-10,13,15,19H,4-5,11-12,14H2,1-3H3,(H3,22,23,24);1H
InChIKeyVDPGVUQTPVAINM-UHFFFAOYSA-N
XLogP4.89
TPSA66.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111096010
1-(3-methoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111037549
2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111027042
2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111028105
1-(2-methoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111096007
2-(3-piperidin-1-ylbutyl)-1-(3-propan-2-ylphenyl)guanidine
CID 110032406
1-(2,5-dimethoxyphenyl)-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111096057
1-(3-methoxyphenyl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111085938
2-(4-methyl-2-morpholin-4-ylpentyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111041525
2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111070469
1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111054791
1-(3-ethylphenyl)-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111027456

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111096065) is 2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is Cc1ccc(C(C/N=C(\N)Nc2cccc(C(C)C)c2)N2CCCC2)o1.I.
What is the InChIKey of 2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is VDPGVUQTPVAINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O.HI/c1-15(2)17-7-6-8-18(13-17)24-21(22)23-14-19(25-11-4-5-12-25)20-10-9-16(3)26-20;/h6-10,13,15,19H,4-5,11-12,14H2,1-3H3,(H3,22,23,24);1H.
What are the key properties of 2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111096065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).