1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide

C21H31IN4O3 — CID 111007220

IUPAC1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOc1cccc(OC)c1)NCC(c1ccco1)N1CCCC1.I
InChIInChI=1S/C21H30N4O3.HI/c1-22-21(23-10-14-27-18-8-5-7-17(15-18)26-2)24-16-19(20-9-6-13-28-20)25-11-3-4-12-25;/h5-9,13,15,19H,3-4,10-12,14,16H2,1-2H3,(H2,22,23,24);1H
InChIKeyKMDDFFAVLMLUQE-UHFFFAOYSA-N
MW514.41 g/mol
LogP3.29
Rot. Bonds9

About 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111007220) has the molecular formula C21H31IN4O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111007220
Molecular FormulaC21H31IN4O3
Molecular Weight514.41 g/mol
Exact Mass514.14
IUPAC Name1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOc1cccc(OC)c1)NCC(c1ccco1)N1CCCC1.I
InChIInChI=1S/C21H30N4O3.HI/c1-22-21(23-10-14-27-18-8-5-7-17(15-18)26-2)24-16-19(20-9-6-13-28-20)25-11-3-4-12-25;/h5-9,13,15,19H,3-4,10-12,14,16H2,1-2H3,(H2,22,23,24);1H
InChIKeyKMDDFFAVLMLUQE-UHFFFAOYSA-N
XLogP3.29
TPSA71.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941476
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975494
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941436
1-[(3-ethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111006846
1-[(3-ethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111006847
1-(2-butoxyethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304282
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304004
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111303780
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007374
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111214181
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111304005

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide (CID 111007220) is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCOc1cccc(OC)c1)NCC(c1ccco1)N1CCCC1.I.
What is the InChIKey of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is KMDDFFAVLMLUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3.HI/c1-22-21(23-10-14-27-18-8-5-7-17(15-18)26-2)24-16-19(20-9-6-13-28-20)25-11-3-4-12-25;/h5-9,13,15,19H,3-4,10-12,14,16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111007220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).