1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine

C23H34N4O3 — CID 110051856

IUPAC1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine
SMILESCN(CCC/N=C(\NCCc1ccco1)NCCC1(C)OCCO1)c1ccccc1
InChIInChI=1S/C23H34N4O3/c1-23(29-18-19-30-23)12-15-26-22(25-14-11-21-10-6-17-28-21)24-13-7-16-27(2)20-8-4-3-5-9-20/h3-6,8-10,17H,7,11-16,18-19H2,1-2H3,(H2,24,25,26)
InChIKeyNYNSTUKJKJGCIN-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.04
Rot. Bonds11

About 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine

1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine (PubChem CID 110051856) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine
PubChem CID110051856
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine
SMILESCN(CCC/N=C(\NCCc1ccco1)NCCC1(C)OCCO1)c1ccccc1
InChIInChI=1S/C23H34N4O3/c1-23(29-18-19-30-23)12-15-26-22(25-14-11-21-10-6-17-28-21)24-13-7-16-27(2)20-8-4-3-5-9-20/h3-6,8-10,17H,7,11-16,18-19H2,1-2H3,(H2,24,25,26)
InChIKeyNYNSTUKJKJGCIN-UHFFFAOYSA-N
XLogP3.04
TPSA71.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.04
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-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136922976
1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111255400
1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648605
1-[2-(furan-2-yl)ethyl]-2-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[3-(N-methylanilino)propyl]guanidine
CID 110059846
1-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 110053204
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111353747
4-[[N-[2-(furan-2-yl)ethyl]-N'-[3-(N-methylanilino)propyl]carbamimidoyl]amino]piperidine-1-carboxamide
CID 110055026
1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059911
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine
CID 110052532
1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine
CID 110057286
1-[2-(furan-2-yl)ethyl]-3-[3-(N-methylanilino)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015666
1,3-diethyl-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 110924966

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine (CID 110051856) is 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine is CN(CCC/N=C(\NCCc1ccco1)NCCC1(C)OCCO1)c1ccccc1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine?
The InChIKey is NYNSTUKJKJGCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-23(29-18-19-30-23)12-15-26-22(25-14-11-21-10-6-17-28-21)24-13-7-16-27(2)20-8-4-3-5-9-20/h3-6,8-10,17H,7,11-16,18-19H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine?
1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine has a molecular weight of 414.55 g/mol, XLogP of 3.04, 11 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)ethyl]-2-[3-(N-methylanilino)propyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine is sourced from PubChem (CID 110051856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).