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

C24H36N4O3 — CID 110059846

IUPAC1-[2-(furan-2-yl)ethyl]-2-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[3-(N-methylanilino)propyl]guanidine
SMILESCN(CCCN/C(=N/CC1(CCO)CCOC1)NCCc1ccco1)c1ccccc1
InChIInChI=1S/C24H36N4O3/c1-28(21-7-3-2-4-8-21)15-6-13-25-23(26-14-10-22-9-5-17-31-22)27-19-24(11-16-29)12-18-30-20-24/h2-5,7-9,17,29H,6,10-16,18-20H2,1H3,(H2,25,26,27)
InChIKeyKDSSYWOINOYJBJ-UHFFFAOYSA-N
MW428.58 g/mol
LogP2.67
Rot. Bonds12

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

1-[2-(furan-2-yl)ethyl]-2-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[3-(N-methylanilino)propyl]guanidine (PubChem CID 110059846) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[3-(N-methylanilino)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[3-(N-methylanilino)propyl]guanidine
PubChem CID110059846
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[3-(N-methylanilino)propyl]guanidine
SMILESCN(CCCN/C(=N/CC1(CCO)CCOC1)NCCc1ccco1)c1ccccc1
InChIInChI=1S/C24H36N4O3/c1-28(21-7-3-2-4-8-21)15-6-13-25-23(26-14-10-22-9-5-17-31-22)27-19-24(11-16-29)12-18-30-20-24/h2-5,7-9,17,29H,6,10-16,18-20H2,1H3,(H2,25,26,27)
InChIKeyKDSSYWOINOYJBJ-UHFFFAOYSA-N
XLogP2.67
TPSA82.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.67
H-Bond Donors ≤ 53
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-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine
CID 110051856
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111353747
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-(N-methylanilino)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136922976
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-butyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine
CID 110050848
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111356639
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110057527
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 110052621
2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110052167
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-propylguanidine
CID 110052642

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[3-(N-methylanilino)propyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[3-(N-methylanilino)propyl]guanidine (CID 110059846) is 1-[2-(furan-2-yl)ethyl]-2-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[3-(N-methylanilino)propyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[3-(N-methylanilino)propyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[3-(N-methylanilino)propyl]guanidine is CN(CCCN/C(=N/CC1(CCO)CCOC1)NCCc1ccco1)c1ccccc1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[3-(N-methylanilino)propyl]guanidine?
The InChIKey is KDSSYWOINOYJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-28(21-7-3-2-4-8-21)15-6-13-25-23(26-14-10-22-9-5-17-31-22)27-19-24(11-16-29)12-18-30-20-24/h2-5,7-9,17,29H,6,10-16,18-20H2,1H3,(H2,25,26,27).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[3-(N-methylanilino)propyl]guanidine?
1-[2-(furan-2-yl)ethyl]-2-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[3-(N-methylanilino)propyl]guanidine has a molecular weight of 428.58 g/mol, XLogP of 2.67, 12 rotatable bonds, 3 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-(2-hydroxyethyl)oxolan-3-yl]methyl]-3-[3-(N-methylanilino)propyl]guanidine is sourced from PubChem (CID 110059846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).