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

C25H30N6O2 — CID 110054316

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)guanidine
SMILESc1cnc(N2CCC(N/C(=N\CCc3ccco3)NC3CCOc4ccccc43)CC2)nc1
InChIInChI=1S/C25H30N6O2/c1-2-7-23-21(6-1)22(11-18-33-23)30-24(26-14-8-20-5-3-17-32-20)29-19-9-15-31(16-10-19)25-27-12-4-13-28-25/h1-7,12-13,17,19,22H,8-11,14-16,18H2,(H2,26,29,30)
InChIKeyPTAFYPZQMHYSCH-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.34
Rot. Bonds6

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)guanidine (PubChem CID 110054316) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)guanidine
PubChem CID110054316
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)guanidine
SMILESc1cnc(N2CCC(N/C(=N\CCc3ccco3)NC3CCOc4ccccc43)CC2)nc1
InChIInChI=1S/C25H30N6O2/c1-2-7-23-21(6-1)22(11-18-33-23)30-24(26-14-8-20-5-3-17-32-20)29-19-9-15-31(16-10-19)25-27-12-4-13-28-25/h1-7,12-13,17,19,22H,8-11,14-16,18H2,(H2,26,29,30)
InChIKeyPTAFYPZQMHYSCH-UHFFFAOYSA-N
XLogP3.34
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-phenylpiperidin-4-yl)guanidine
CID 110055180
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-(2-pyridin-2-ylethyl)guanidine
CID 111316122
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
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-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-3-cyclopentyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 110059340
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

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-pyrimidin-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)guanidine (CID 110054316) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-pyrimidin-2-ylpiperidin-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-pyrimidin-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)guanidine is c1cnc(N2CCC(N/C(=N\CCc3ccco3)NC3CCOc4ccccc43)CC2)nc1.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)guanidine?
The InChIKey is PTAFYPZQMHYSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-2-7-23-21(6-1)22(11-18-33-23)30-24(26-14-8-20-5-3-17-32-20)29-19-9-15-31(16-10-19)25-27-12-4-13-28-25/h1-7,12-13,17,19,22H,8-11,14-16,18H2,(H2,26,29,30).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)guanidine has a molecular weight of 446.56 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-pyrimidin-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 110054316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).