1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine

C21H32N4O3 — CID 111399955

IUPAC1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCc1ccco1)NCC(c1ccccc1OC)N(C)C
InChIInChI=1S/C21H32N4O3/c1-22-21(23-12-8-13-27-16-17-9-7-14-28-17)24-15-19(25(2)3)18-10-5-6-11-20(18)26-4/h5-7,9-11,14,19H,8,12-13,15-16H2,1-4H3,(H2,22,23,24)
InChIKeyKHUJHAYHSOOGKB-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.66
Rot. Bonds11

About 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine

1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine (PubChem CID 111399955) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
PubChem CID111399955
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCc1ccco1)NCC(c1ccccc1OC)N(C)C
InChIInChI=1S/C21H32N4O3/c1-22-21(23-12-8-13-27-16-17-9-7-14-28-17)24-15-19(25(2)3)18-10-5-6-11-20(18)26-4/h5-7,9-11,14,19H,8,12-13,15-16H2,1-4H3,(H2,22,23,24)
InChIKeyKHUJHAYHSOOGKB-UHFFFAOYSA-N
XLogP2.66
TPSA71.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.66
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'}

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Related Compounds

1-[2-(dimethylamino)-2-phenylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111399738
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111239169
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111400190
1-[2-(2-butoxyethoxy)ethyl]-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111693294
1-[2-(2-chlorophenoxy)propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111499771
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(2-phenoxybutyl)guanidine;hydroiodide
CID 111560726
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198839
1-[3-(furan-2-ylmethoxy)propyl]-3-(3-methoxybutyl)-2-methylguanidine
CID 71931000
3-[3-(furan-2-ylmethoxy)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111281995
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979106
1-[3-(furan-2-ylmethoxy)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111399917
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398997

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine (CID 111399955) is 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine is C/N=C(\NCCCOCc1ccco1)NCC(c1ccccc1OC)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The InChIKey is KHUJHAYHSOOGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-22-21(23-12-8-13-27-16-17-9-7-14-28-17)24-15-19(25(2)3)18-10-5-6-11-20(18)26-4/h5-7,9-11,14,19H,8,12-13,15-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine has a molecular weight of 388.51 g/mol, XLogP of 2.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111399955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).