2-[2-(furan-2-yl)ethyl]-1-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)-3-prop-2-enylguanidine;hydroiodide

C18H31IN4O — CID 136727147

IUPAC2-[2-(furan-2-yl)ethyl]-1-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\CCc1ccco1)NC1CN(C(C)C)CC1C.I
InChIInChI=1S/C18H30N4O.HI/c1-5-9-19-18(20-10-8-16-7-6-11-23-16)21-17-13-22(14(2)3)12-15(17)4;/h5-7,11,14-15,17H,1,8-10,12-13H2,2-4H3,(H2,19,20,21);1H
InChIKeyCIFAWTLDEHGXGF-UHFFFAOYSA-N
MW446.38 g/mol
LogP2.89
Rot. Bonds7

About 2-[2-(furan-2-yl)ethyl]-1-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)-3-prop-2-enylguanidine;hydroiodide

2-[2-(furan-2-yl)ethyl]-1-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136727147) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)ethyl]-1-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(furan-2-yl)ethyl]-1-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)-3-prop-2-enylguanidine;hydroiodide
PubChem CID136727147
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC Name2-[2-(furan-2-yl)ethyl]-1-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\CCc1ccco1)NC1CN(C(C)C)CC1C.I
InChIInChI=1S/C18H30N4O.HI/c1-5-9-19-18(20-10-8-16-7-6-11-23-16)21-17-13-22(14(2)3)12-15(17)4;/h5-7,11,14-15,17H,1,8-10,12-13H2,2-4H3,(H2,19,20,21);1H
InChIKeyCIFAWTLDEHGXGF-UHFFFAOYSA-N
XLogP2.89
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 52.89
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(furan-2-yl)ethyl]-1-(2-methylcyclohexyl)-3-prop-2-enylguanidine;hydroiodide
CID 136922944
tert-butyl (4S)-3-[[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 136727216
2-[2-(furan-2-yl)ethyl]-1-prop-2-enyl-3-prop-2-ynylguanidine;hydroiodide
CID 136922974
2-[2-(furan-2-yl)ethyl]-1-[4-(4-methylpiperidin-1-yl)cyclohexyl]-3-prop-2-enylguanidine
CID 136727214
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)guanidine
CID 110059160
2-[2-(furan-2-yl)ethyl]-1-prop-2-enyl-3-prop-2-ynylguanidine
CID 136922975
1-[2-(furan-2-yl)ethyl]-2-(3-piperidin-1-ylbutyl)-3-prop-2-enylguanidine;hydroiodide
CID 136701240
2-[2-(furan-2-yl)ethyl]-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-prop-2-enylguanidine;hydroiodide
CID 136701322
1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111841705
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
CID 136701277
2-[2-(furan-2-yl)ethyl]-1-(2-methylcyclopropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111753947
2-[2-(furan-2-yl)ethyl]-1-[2-(2-methylpyrazol-3-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136701246

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-yl)ethyl]-1-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[2-(furan-2-yl)ethyl]-1-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)-3-prop-2-enylguanidine;hydroiodide (CID 136727147) is 2-[2-(furan-2-yl)ethyl]-1-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(furan-2-yl)ethyl]-1-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(furan-2-yl)ethyl]-1-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\CCc1ccco1)NC1CN(C(C)C)CC1C.I.
What is the InChIKey of 2-[2-(furan-2-yl)ethyl]-1-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is CIFAWTLDEHGXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-5-9-19-18(20-10-8-16-7-6-11-23-16)21-17-13-22(14(2)3)12-15(17)4;/h5-7,11,14-15,17H,1,8-10,12-13H2,2-4H3,(H2,19,20,21);1H.
What are the key properties of 2-[2-(furan-2-yl)ethyl]-1-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)-3-prop-2-enylguanidine;hydroiodide?
2-[2-(furan-2-yl)ethyl]-1-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-yl)ethyl]-1-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136727147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).