2-[10-imino-12-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3a,7a-dihydro-1-benzofuran-2-yl]dodecyl]guanidine

C25H40N6O — CID 158929851

IUPAC2-[10-imino-12-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3a,7a-dihydro-1-benzofuran-2-yl]dodecyl]guanidine
SMILES[H]/N=C(\CCCCCCCCCN=C(N)N)CCC1=CC2C=C(C3=NCCCN3)C=CC2O1
InChIInChI=1S/C25H40N6O/c26-21(9-6-4-2-1-3-5-7-14-31-25(27)28)11-12-22-18-20-17-19(10-13-23(20)32-22)24-29-15-8-16-30-24/h10,13,17-18,20,23,26H,1-9,11-12,14-16H2,(H,29,30)(H4,27,28,31)/b26-21+
InChIKeyJIXKCFQRIQZAEK-YYADALCUSA-N
MW440.64 g/mol
LogP3.97
Rot. Bonds14

About 2-[10-imino-12-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3a,7a-dihydro-1-benzofuran-2-yl]dodecyl]guanidine

2-[10-imino-12-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3a,7a-dihydro-1-benzofuran-2-yl]dodecyl]guanidine (PubChem CID 158929851) has the molecular formula C25H40N6O and a molecular weight of 440.64 g/mol. Its IUPAC name is 2-[10-imino-12-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3a,7a-dihydro-1-benzofuran-2-yl]dodecyl]guanidine.

Molecular Properties

Compound Name2-[10-imino-12-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3a,7a-dihydro-1-benzofuran-2-yl]dodecyl]guanidine
PubChem CID158929851
Molecular FormulaC25H40N6O
Molecular Weight440.64 g/mol
Exact Mass440.33
IUPAC Name2-[10-imino-12-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3a,7a-dihydro-1-benzofuran-2-yl]dodecyl]guanidine
SMILES[H]/N=C(\CCCCCCCCCN=C(N)N)CCC1=CC2C=C(C3=NCCCN3)C=CC2O1
InChIInChI=1S/C25H40N6O/c26-21(9-6-4-2-1-3-5-7-14-31-25(27)28)11-12-22-18-20-17-19(10-13-23(20)32-22)24-29-15-8-16-30-24/h10,13,17-18,20,23,26H,1-9,11-12,14-16H2,(H,29,30)(H4,27,28,31)/b26-21+
InChIKeyJIXKCFQRIQZAEK-YYADALCUSA-N
XLogP3.97
TPSA121.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.64
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[10-imino-12-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3a,7a-dihydro-1-benzofuran-2-yl]dodecyl]guanidine?
The IUPAC name of 2-[10-imino-12-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3a,7a-dihydro-1-benzofuran-2-yl]dodecyl]guanidine (CID 158929851) is 2-[10-imino-12-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3a,7a-dihydro-1-benzofuran-2-yl]dodecyl]guanidine.
What is the SMILES notation for 2-[10-imino-12-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3a,7a-dihydro-1-benzofuran-2-yl]dodecyl]guanidine?
The canonical SMILES for 2-[10-imino-12-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3a,7a-dihydro-1-benzofuran-2-yl]dodecyl]guanidine is [H]/N=C(\CCCCCCCCCN=C(N)N)CCC1=CC2C=C(C3=NCCCN3)C=CC2O1.
What is the InChIKey of 2-[10-imino-12-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3a,7a-dihydro-1-benzofuran-2-yl]dodecyl]guanidine?
The InChIKey is JIXKCFQRIQZAEK-YYADALCUSA-N. The full InChI is InChI=1S/C25H40N6O/c26-21(9-6-4-2-1-3-5-7-14-31-25(27)28)11-12-22-18-20-17-19(10-13-23(20)32-22)24-29-15-8-16-30-24/h10,13,17-18,20,23,26H,1-9,11-12,14-16H2,(H,29,30)(H4,27,28,31)/b26-21+.
What are the key properties of 2-[10-imino-12-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3a,7a-dihydro-1-benzofuran-2-yl]dodecyl]guanidine?
2-[10-imino-12-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3a,7a-dihydro-1-benzofuran-2-yl]dodecyl]guanidine has a molecular weight of 440.64 g/mol, XLogP of 3.97, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-imino-12-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-3a,7a-dihydro-1-benzofuran-2-yl]dodecyl]guanidine is sourced from PubChem (CID 158929851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).