2-methyl-1-[[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]methyl]guanidine

C25H25N3O — CID 174805610

IUPAC2-methyl-1-[[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]methyl]guanidine
SMILESC/N=C(\N)NCc1occc1C1CCc2ccc3c(ccc4ccccc43)c2C1
InChIInChI=1S/C25H25N3O/c1-27-25(26)28-15-24-20(12-13-29-24)18-7-6-17-9-10-21-19-5-3-2-4-16(19)8-11-22(21)23(17)14-18/h2-5,8-13,18H,6-7,14-15H2,1H3,(H3,26,27,28)
InChIKeyHCWXLYMPQPMHMC-UHFFFAOYSA-N
MW383.50 g/mol
LogP4.89
Rot. Bonds3

About 2-methyl-1-[[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]methyl]guanidine

2-methyl-1-[[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]methyl]guanidine (PubChem CID 174805610) has the molecular formula C25H25N3O and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-methyl-1-[[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]methyl]guanidine
PubChem CID174805610
Molecular FormulaC25H25N3O
Molecular Weight383.50 g/mol
Exact Mass383.20
IUPAC Name2-methyl-1-[[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]methyl]guanidine
SMILESC/N=C(\N)NCc1occc1C1CCc2ccc3c(ccc4ccccc43)c2C1
InChIInChI=1S/C25H25N3O/c1-27-25(26)28-15-24-20(12-13-29-24)18-7-6-17-9-10-21-19-5-3-2-4-16(19)8-11-22(21)23(17)14-18/h2-5,8-13,18H,6-7,14-15H2,1H3,(H3,26,27,28)
InChIKeyHCWXLYMPQPMHMC-UHFFFAOYSA-N
XLogP4.89
TPSA63.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]boronic acid
CID 175317131
2-(1,2,3,4-tetrahydrochrysen-3-yl)pyrimidine
CID 174362527
3-(bromomethyl)-1,2,3,4-tetrahydrochrysene
CID 174528135
2-phenyl-1,2,3,4-tetrahydrochrysene
CID 174844260
3-tert-butyl-1,2,3,4-tetrahydrophenanthrene
CID 169291663
furan;1,2,3,4-tetrahydrochrysene-3-carbonitrile
CID 174853347
2-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene
CID 174535991
[1-[[3-(1,2,3,4-tetrahydrochrysen-2-yl)furan-2-yl]methyl]piperidin-4-yl] 5-amino-6-chloro-2,2-dimethyl-3,4-dihydrochromene-8-carboxylate
CID 174387337
furan;2-methyl-1,2,3,4-tetrahydrochrysene
CID 174285203
2-(3,4-difluorophenyl)-1,2,3,4-tetrahydrochrysene
CID 174891211
CID 174884926
CID 174884926
2-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine
CID 174258210

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]methyl]guanidine (CID 174805610) is 2-methyl-1-[[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]methyl]guanidine is C/N=C(\N)NCc1occc1C1CCc2ccc3c(ccc4ccccc43)c2C1.
What is the InChIKey of 2-methyl-1-[[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]methyl]guanidine?
The InChIKey is HCWXLYMPQPMHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O/c1-27-25(26)28-15-24-20(12-13-29-24)18-7-6-17-9-10-21-19-5-3-2-4-16(19)8-11-22(21)23(17)14-18/h2-5,8-13,18H,6-7,14-15H2,1H3,(H3,26,27,28).
What are the key properties of 2-methyl-1-[[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]methyl]guanidine?
2-methyl-1-[[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]methyl]guanidine has a molecular weight of 383.50 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-(1,2,3,4-tetrahydrochrysen-3-yl)furan-2-yl]methyl]guanidine is sourced from PubChem (CID 174805610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).