1-(1-cyclopropyl-2-methoxyethyl)-2-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine

C22H31N3O3 — CID 110060678

IUPAC1-(1-cyclopropyl-2-methoxyethyl)-2-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCOCC(N/C(=N/CCc1ccco1)NCCc1ccc(OC)cc1)C1CC1
InChIInChI=1S/C22H31N3O3/c1-26-16-21(18-7-8-18)25-22(24-14-12-20-4-3-15-28-20)23-13-11-17-5-9-19(27-2)10-6-17/h3-6,9-10,15,18,21H,7-8,11-14,16H2,1-2H3,(H2,23,24,25)
InChIKeyPEKVQARPPNJCQB-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.03
Rot. Bonds11

About 1-(1-cyclopropyl-2-methoxyethyl)-2-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine

1-(1-cyclopropyl-2-methoxyethyl)-2-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine (PubChem CID 110060678) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2-methoxyethyl)-2-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-(1-cyclopropyl-2-methoxyethyl)-2-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
PubChem CID110060678
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name1-(1-cyclopropyl-2-methoxyethyl)-2-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCOCC(N/C(=N/CCc1ccco1)NCCc1ccc(OC)cc1)C1CC1
InChIInChI=1S/C22H31N3O3/c1-26-16-21(18-7-8-18)25-22(24-14-12-20-4-3-15-28-20)23-13-11-17-5-9-19(27-2)10-6-17/h3-6,9-10,15,18,21H,7-8,11-14,16H2,1-2H3,(H2,23,24,25)
InChIKeyPEKVQARPPNJCQB-UHFFFAOYSA-N
XLogP3.03
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-cyclopropyl-2-methoxyethyl)-2-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 110060675
1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 110060700
1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110060654
2-benzyl-1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110060661
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-propylguanidine
CID 111541292
1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110060655
2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111668789
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111540305
1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110051730
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 111356537
N'-[2-(furan-2-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111492934
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169126

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-2-methoxyethyl)-2-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-(1-cyclopropyl-2-methoxyethyl)-2-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine (CID 110060678) is 1-(1-cyclopropyl-2-methoxyethyl)-2-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-(1-cyclopropyl-2-methoxyethyl)-2-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-(1-cyclopropyl-2-methoxyethyl)-2-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine is COCC(N/C(=N/CCc1ccco1)NCCc1ccc(OC)cc1)C1CC1.
What is the InChIKey of 1-(1-cyclopropyl-2-methoxyethyl)-2-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine?
The InChIKey is PEKVQARPPNJCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-26-16-21(18-7-8-18)25-22(24-14-12-20-4-3-15-28-20)23-13-11-17-5-9-19(27-2)10-6-17/h3-6,9-10,15,18,21H,7-8,11-14,16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(1-cyclopropyl-2-methoxyethyl)-2-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine?
1-(1-cyclopropyl-2-methoxyethyl)-2-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine has a molecular weight of 385.51 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-2-methoxyethyl)-2-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 110060678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).