1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine

C23H40N4O2 — CID 111624600

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
SMILESC/N=C(/NCC1CCCOC1C(C)(C)C)NCC(c1ccc(C)o1)N1CCCC1
InChIInChI=1S/C23H40N4O2/c1-17-10-11-20(29-17)19(27-12-6-7-13-27)16-26-22(24-5)25-15-18-9-8-14-28-21(18)23(2,3)4/h10-11,18-19,21H,6-9,12-16H2,1-5H3,(H2,24,25,26)
InChIKeyKYVHSAHDDDMFCJ-UHFFFAOYSA-N
MW404.60 g/mol
LogP3.73
Rot. Bonds6

About 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine

1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine (PubChem CID 111624600) has the molecular formula C23H40N4O2 and a molecular weight of 404.60 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
PubChem CID111624600
Molecular FormulaC23H40N4O2
Molecular Weight404.60 g/mol
Exact Mass404.32
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
SMILESC/N=C(/NCC1CCCOC1C(C)(C)C)NCC(c1ccc(C)o1)N1CCCC1
InChIInChI=1S/C23H40N4O2/c1-17-10-11-20(29-17)19(27-12-6-7-13-27)16-26-22(24-5)25-15-18-9-8-14-28-21(18)23(2,3)4/h10-11,18-19,21H,6-9,12-16H2,1-5H3,(H2,24,25,26)
InChIKeyKYVHSAHDDDMFCJ-UHFFFAOYSA-N
XLogP3.73
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 53.73
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-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111624599
1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 110927958
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111001917
2-methyl-1-(3-methylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 110978482
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401586
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284361
1-(3-ethoxypropyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111223906
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359988
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893537
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111141085
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111971820
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111141084

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine (CID 111624600) is 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine is C/N=C(/NCC1CCCOC1C(C)(C)C)NCC(c1ccc(C)o1)N1CCCC1.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
The InChIKey is KYVHSAHDDDMFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O2/c1-17-10-11-20(29-17)19(27-12-6-7-13-27)16-26-22(24-5)25-15-18-9-8-14-28-21(18)23(2,3)4/h10-11,18-19,21H,6-9,12-16H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine has a molecular weight of 404.60 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine is sourced from PubChem (CID 111624600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).