N'-propan-2-yl-3-[[4-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide

C28H34N4O2 — CID 45271959

IUPACN'-propan-2-yl-3-[[4-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
SMILESCC(C)/N=C(\N)c1cccc(OCc2ccc(COc3cccc(/C(N)=N/C(C)C)c3)cc2)c1
InChIInChI=1S/C28H34N4O2/c1-19(2)31-27(29)23-7-5-9-25(15-23)33-17-21-11-13-22(14-12-21)18-34-26-10-6-8-24(16-26)28(30)32-20(3)4/h5-16,19-20H,17-18H2,1-4H3,(H2,29,31)(H2,30,32)
InChIKeyKNLTXSRILRPFEO-UHFFFAOYSA-N
MW458.61 g/mol
LogP5.07
Rot. Bonds10

About N'-propan-2-yl-3-[[4-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide

N'-propan-2-yl-3-[[4-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide (PubChem CID 45271959) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N'-propan-2-yl-3-[[4-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide.

Molecular Properties

Compound NameN'-propan-2-yl-3-[[4-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
PubChem CID45271959
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC NameN'-propan-2-yl-3-[[4-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
SMILESCC(C)/N=C(\N)c1cccc(OCc2ccc(COc3cccc(/C(N)=N/C(C)C)c3)cc2)c1
InChIInChI=1S/C28H34N4O2/c1-19(2)31-27(29)23-7-5-9-25(15-23)33-17-21-11-13-22(14-12-21)18-34-26-10-6-8-24(16-26)28(30)32-20(3)4/h5-16,19-20H,17-18H2,1-4H3,(H2,29,31)(H2,30,32)
InChIKeyKNLTXSRILRPFEO-UHFFFAOYSA-N
XLogP5.07
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.07
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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Frequently Asked Questions

What is the IUPAC name of N'-propan-2-yl-3-[[4-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide?
The IUPAC name of N'-propan-2-yl-3-[[4-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide (CID 45271959) is N'-propan-2-yl-3-[[4-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide.
What is the SMILES notation for N'-propan-2-yl-3-[[4-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide?
The canonical SMILES for N'-propan-2-yl-3-[[4-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide is CC(C)/N=C(\N)c1cccc(OCc2ccc(COc3cccc(/C(N)=N/C(C)C)c3)cc2)c1.
What is the InChIKey of N'-propan-2-yl-3-[[4-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide?
The InChIKey is KNLTXSRILRPFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-19(2)31-27(29)23-7-5-9-25(15-23)33-17-21-11-13-22(14-12-21)18-34-26-10-6-8-24(16-26)28(30)32-20(3)4/h5-16,19-20H,17-18H2,1-4H3,(H2,29,31)(H2,30,32).
What are the key properties of N'-propan-2-yl-3-[[4-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide?
N'-propan-2-yl-3-[[4-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide has a molecular weight of 458.61 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propan-2-yl-3-[[4-[[3-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 45271959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).