2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine

C22H30N4O4 — CID 111353328

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine
SMILESc1coc(CCN/C(=N/Cc2ccc3c(c2)OCO3)NCCCN2CCOCC2)c1
InChIInChI=1S/C22H30N4O4/c1-3-19(28-12-1)6-8-24-22(23-7-2-9-26-10-13-27-14-11-26)25-16-18-4-5-20-21(15-18)30-17-29-20/h1,3-5,12,15H,2,6-11,13-14,16-17H2,(H2,23,24,25)
InChIKeyGMDPKTFZMXAZPN-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.01
Rot. Bonds9

About 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine

2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 111353328) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine
PubChem CID111353328
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine
SMILESc1coc(CCN/C(=N/Cc2ccc3c(c2)OCO3)NCCCN2CCOCC2)c1
InChIInChI=1S/C22H30N4O4/c1-3-19(28-12-1)6-8-24-22(23-7-2-9-26-10-13-27-14-11-26)25-16-18-4-5-20-21(15-18)30-17-29-20/h1,3-5,12,15H,2,6-11,13-14,16-17H2,(H2,23,24,25)
InChIKeyGMDPKTFZMXAZPN-UHFFFAOYSA-N
XLogP2.01
TPSA80.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine
CID 111777340
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111547815
1-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110938477
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187993
1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-propylguanidine
CID 111226057
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111753600
1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111516839
1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556159
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110051129
1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine
CID 110052112
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111356665
1-[2-(furan-2-yl)ethyl]-2-(3-methoxypropyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110975840

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine (CID 111353328) is 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine is c1coc(CCN/C(=N/Cc2ccc3c(c2)OCO3)NCCCN2CCOCC2)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is GMDPKTFZMXAZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-3-19(28-12-1)6-8-24-22(23-7-2-9-26-10-13-27-14-11-26)25-16-18-4-5-20-21(15-18)30-17-29-20/h1,3-5,12,15H,2,6-11,13-14,16-17H2,(H2,23,24,25).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine?
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 414.51 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111353328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).