1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)guanidine

C27H32N4O2 — CID 110055180

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)guanidine
SMILESc1ccc(N2CCC(N/C(=N\CCc3ccco3)NC3CCOc4ccccc43)CC2)cc1
InChIInChI=1S/C27H32N4O2/c1-2-7-22(8-3-1)31-17-13-21(14-18-31)29-27(28-16-12-23-9-6-19-32-23)30-25-15-20-33-26-11-5-4-10-24(25)26/h1-11,19,21,25H,12-18,20H2,(H2,28,29,30)
InChIKeyOHHMSGSILQMVHT-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.55
Rot. Bonds6

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)guanidine

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)guanidine (PubChem CID 110055180) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)guanidine
PubChem CID110055180
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)guanidine
SMILESc1ccc(N2CCC(N/C(=N\CCc3ccco3)NC3CCOc4ccccc43)CC2)cc1
InChIInChI=1S/C27H32N4O2/c1-2-7-22(8-3-1)31-17-13-21(14-18-31)29-27(28-16-12-23-9-6-19-32-23)30-25-15-20-33-26-11-5-4-10-24(25)26/h1-11,19,21,25H,12-18,20H2,(H2,28,29,30)
InChIKeyOHHMSGSILQMVHT-UHFFFAOYSA-N
XLogP4.55
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.55
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-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)guanidine
CID 110054316
1-(1-cyclopropylpiperidin-4-yl)-3-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110054127
1-(1-butylpiperidin-4-yl)-3-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]guanidine
CID 110055312
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111907501
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059929
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111316039
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 110053953
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(4-fluorophenyl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine
CID 111906835
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111316122
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392490
tert-butyl N-[2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111907437
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111494903

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)guanidine (CID 110055180) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)guanidine is c1ccc(N2CCC(N/C(=N\CCc3ccco3)NC3CCOc4ccccc43)CC2)cc1.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)guanidine?
The InChIKey is OHHMSGSILQMVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-2-7-22(8-3-1)31-17-13-21(14-18-31)29-27(28-16-12-23-9-6-19-32-23)30-25-15-20-33-26-11-5-4-10-24(25)26/h1-11,19,21,25H,12-18,20H2,(H2,28,29,30).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)guanidine has a molecular weight of 444.58 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-phenylpiperidin-4-yl)guanidine is sourced from PubChem (CID 110055180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).