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

C25H29N3O4 — CID 111903627

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
SMILESCOc1ccc(C/N=C(\NCCc2ccco2)NC2CCOc3ccccc32)cc1OC
InChIInChI=1S/C25H29N3O4/c1-29-23-10-9-18(16-24(23)30-2)17-27-25(26-13-11-19-6-5-14-31-19)28-21-12-15-32-22-8-4-3-7-20(21)22/h3-10,14,16,21H,11-13,15,17H2,1-2H3,(H2,26,27,28)
InChIKeyWHTGIPNJKJVVQS-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.10
Rot. Bonds8

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine (PubChem CID 111903627) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
PubChem CID111903627
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
SMILESCOc1ccc(C/N=C(\NCCc2ccco2)NC2CCOc3ccccc32)cc1OC
InChIInChI=1S/C25H29N3O4/c1-29-23-10-9-18(16-24(23)30-2)17-27-25(26-13-11-19-6-5-14-31-19)28-21-12-15-32-22-8-4-3-7-20(21)22/h3-10,14,16,21H,11-13,15,17H2,1-2H3,(H2,26,27,28)
InChIKeyWHTGIPNJKJVVQS-UHFFFAOYSA-N
XLogP4.10
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-3-[2-(furan-2-yl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111906796
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111316120
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111907388
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111494903
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111907542
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(4-fluorophenyl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine
CID 111906835
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111541053
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine
CID 110050428
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111542170
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)-3-[2-(furan-2-yl)ethyl]-2-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 110050624
tert-butyl N-[2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111907437

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine (CID 111903627) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine is COc1ccc(C/N=C(\NCCc2ccco2)NC2CCOc3ccccc32)cc1OC.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine?
The InChIKey is WHTGIPNJKJVVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-29-23-10-9-18(16-24(23)30-2)17-27-25(26-13-11-19-6-5-14-31-19)28-21-12-15-32-22-8-4-3-7-20(21)22/h3-10,14,16,21H,11-13,15,17H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine has a molecular weight of 435.52 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine is sourced from PubChem (CID 111903627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).