1-[2-(dimethylamino)-2-phenylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide

C20H31IN4O2 — CID 111399738

IUPAC1-[2-(dimethylamino)-2-phenylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCc1ccco1)NCC(c1ccccc1)N(C)C.I
InChIInChI=1S/C20H30N4O2.HI/c1-21-20(22-12-8-13-25-16-18-11-7-14-26-18)23-15-19(24(2)3)17-9-5-4-6-10-17;/h4-7,9-11,14,19H,8,12-13,15-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyCCFOSPPJAIHLKH-UHFFFAOYSA-N
MW486.40 g/mol
LogP3.27
Rot. Bonds10

About 1-[2-(dimethylamino)-2-phenylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide

1-[2-(dimethylamino)-2-phenylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111399738) has the molecular formula C20H31IN4O2 and a molecular weight of 486.40 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-phenylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-phenylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111399738
Molecular FormulaC20H31IN4O2
Molecular Weight486.40 g/mol
Exact Mass486.15
IUPAC Name1-[2-(dimethylamino)-2-phenylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCc1ccco1)NCC(c1ccccc1)N(C)C.I
InChIInChI=1S/C20H30N4O2.HI/c1-21-20(22-12-8-13-25-16-18-11-7-14-26-18)23-15-19(24(2)3)17-9-5-4-6-10-17;/h4-7,9-11,14,19H,8,12-13,15-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyCCFOSPPJAIHLKH-UHFFFAOYSA-N
XLogP3.27
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111400190
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111399955
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(2-phenoxybutyl)guanidine;hydroiodide
CID 111560726
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111238775
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979106
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704700
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398996
1-[2-(benzenesulfinyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111787082
1-[2-(benzenesulfonyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398556
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398997
1-[3-(furan-2-ylmethoxy)propyl]-3-(3-methoxybutyl)-2-methylguanidine
CID 71931000
1-[2-(2-chlorophenoxy)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111499771

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-phenylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-phenylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111399738) is 1-[2-(dimethylamino)-2-phenylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-phenylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-phenylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCc1ccco1)NCC(c1ccccc1)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-phenylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is CCFOSPPJAIHLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2.HI/c1-21-20(22-12-8-13-25-16-18-11-7-14-26-18)23-15-19(24(2)3)17-9-5-4-6-10-17;/h4-7,9-11,14,19H,8,12-13,15-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(dimethylamino)-2-phenylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide?
1-[2-(dimethylamino)-2-phenylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 486.40 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-phenylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111399738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).