2-[4-(3-phenoxypropoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide

C27H28N2O3 — CID 45270220

IUPAC2-[4-(3-phenoxypropoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2oc(-c3ccc(OCCCOc4ccccc4)cc3)cc2c1
InChIInChI=1S/C27H28N2O3/c1-19(2)29-27(28)21-11-14-25-22(17-21)18-26(32-25)20-9-12-24(13-10-20)31-16-6-15-30-23-7-4-3-5-8-23/h3-5,7-14,17-19H,6,15-16H2,1-2H3,(H2,28,29)
InChIKeyULZKXTLKUADOJK-UHFFFAOYSA-N
MW428.53 g/mol
LogP6.06
Rot. Bonds9

About 2-[4-(3-phenoxypropoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide

2-[4-(3-phenoxypropoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide (PubChem CID 45270220) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[4-(3-phenoxypropoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide.

Molecular Properties

Compound Name2-[4-(3-phenoxypropoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
PubChem CID45270220
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name2-[4-(3-phenoxypropoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2oc(-c3ccc(OCCCOc4ccccc4)cc3)cc2c1
InChIInChI=1S/C27H28N2O3/c1-19(2)29-27(28)21-11-14-25-22(17-21)18-26(32-25)20-9-12-24(13-10-20)31-16-6-15-30-23-7-4-3-5-8-23/h3-5,7-14,17-19H,6,15-16H2,1-2H3,(H2,28,29)
InChIKeyULZKXTLKUADOJK-UHFFFAOYSA-N
XLogP6.06
TPSA69.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[4-(6-phenoxyhexoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
CID 45271048
2-[3-(4-phenoxybutoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
CID 45268536
N'-propan-2-yl-2-[3-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]propoxy]phenyl]-1-benzofuran-5-carboximidamide
CID 11752621
N'-propan-2-yl-2-[4-[5-[2-(N'-propan-2-ylcarbamimidoyl)phenoxy]pentoxy]phenyl]-1-benzofuran-5-carboximidamide
CID 15954617
2-[2-hydroxy-5-(N'-propan-2-ylcarbamimidoyl)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide
CID 135899486
2-[3-(5-phenoxypentoxy)phenyl]-1-benzofuran-5-carboximidamide
CID 45271930
2-[4-(5-phenoxypentoxy)phenyl]-1-benzofuran-6-carboximidamide
CID 45271050
N'-propan-2-yl-3-[4-[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]butoxy]benzenecarboximidamide;dihydrochloride
CID 90664305
1-[4-(1-benzofuran-2-yl)phenoxy]-3-methylbutan-2-amine
CID 146224407
2-(4-oxo-2-phenylchromen-6-yl)-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
CID 5274479
(NZ)-N-[1-(2-phenyl-1-benzofuran-5-yl)ethylidene]hydroxylamine
CID 10037794
(4-hexoxyphenyl) 2-(4-heptylphenyl)-1-benzofuran-5-carboxylate
CID 139945725

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-phenoxypropoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide?
The IUPAC name of 2-[4-(3-phenoxypropoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide (CID 45270220) is 2-[4-(3-phenoxypropoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide.
What is the SMILES notation for 2-[4-(3-phenoxypropoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide?
The canonical SMILES for 2-[4-(3-phenoxypropoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide is CC(C)/N=C(\N)c1ccc2oc(-c3ccc(OCCCOc4ccccc4)cc3)cc2c1.
What is the InChIKey of 2-[4-(3-phenoxypropoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide?
The InChIKey is ULZKXTLKUADOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-19(2)29-27(28)21-11-14-25-22(17-21)18-26(32-25)20-9-12-24(13-10-20)31-16-6-15-30-23-7-4-3-5-8-23/h3-5,7-14,17-19H,6,15-16H2,1-2H3,(H2,28,29).
What are the key properties of 2-[4-(3-phenoxypropoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide?
2-[4-(3-phenoxypropoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide has a molecular weight of 428.53 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-phenoxypropoxy)phenyl]-N'-propan-2-yl-1-benzofuran-5-carboximidamide is sourced from PubChem (CID 45270220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).