1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine

C25H36N4O3 — CID 110059806

IUPAC1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
SMILESCC1(C)CC(N/C(=N/CCCN2CCOCC2)NCCc2ccco2)c2ccccc2O1
InChIInChI=1S/C25H36N4O3/c1-25(2)19-22(21-8-3-4-9-23(21)32-25)28-24(27-12-10-20-7-5-16-31-20)26-11-6-13-29-14-17-30-18-15-29/h3-5,7-9,16,22H,6,10-15,17-19H2,1-2H3,(H2,26,27,28)
InChIKeyQHECRRKUVFVDAY-UHFFFAOYSA-N
MW440.59 g/mol
LogP3.38
Rot. Bonds8

About 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine

1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 110059806) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
PubChem CID110059806
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
SMILESCC1(C)CC(N/C(=N/CCCN2CCOCC2)NCCc2ccco2)c2ccccc2O1
InChIInChI=1S/C25H36N4O3/c1-25(2)19-22(21-8-3-4-9-23(21)32-25)28-24(27-12-10-20-7-5-16-31-20)26-11-6-13-29-14-17-30-18-15-29/h3-5,7-9,16,22H,6,10-15,17-19H2,1-2H3,(H2,26,27,28)
InChIKeyQHECRRKUVFVDAY-UHFFFAOYSA-N
XLogP3.38
TPSA71.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.38
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-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
CID 110059800
1-[2-(furan-2-yl)ethyl]-3-(2-methylcyclopropyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111356262
1-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317021
1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-propylguanidine
CID 111226057
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 110050624
1-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 111159409
2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 110054674
1-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111159408
1-[2-(furan-2-yl)ethyl]-2-(3-methoxypropyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110975840
1-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)-3-(thian-3-yl)guanidine;hydroiodide
CID 110056775
1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylguanidine;hydroiodide
CID 110060163
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110056095

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine (CID 110059806) is 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine is CC1(C)CC(N/C(=N/CCCN2CCOCC2)NCCc2ccco2)c2ccccc2O1.
What is the InChIKey of 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is QHECRRKUVFVDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-25(2)19-22(21-8-3-4-9-23(21)32-25)28-24(27-12-10-20-7-5-16-31-20)26-11-6-13-29-14-17-30-18-15-29/h3-5,7-9,16,22H,6,10-15,17-19H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine?
1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 440.59 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 110059806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).