N'-propan-2-yl-4-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]benzenecarboximidamide;hydrochloride

C21H29ClN4O — CID 73346096

IUPACN'-propan-2-yl-4-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]benzenecarboximidamide;hydrochloride
SMILESCC(C)/N=C(\N)c1ccc(COc2ccc(/C(N)=N/C(C)C)cc2)cc1.Cl
InChIInChI=1S/C21H28N4O.ClH/c1-14(2)24-20(22)17-7-5-16(6-8-17)13-26-19-11-9-18(10-12-19)21(23)25-15(3)4;/h5-12,14-15H,13H2,1-4H3,(H2,22,24)(H2,23,25);1H
InChIKeyZGQIFWZILXOYRJ-UHFFFAOYSA-N
MW388.94 g/mol
LogP3.91
Rot. Bonds7

About N'-propan-2-yl-4-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]benzenecarboximidamide;hydrochloride

N'-propan-2-yl-4-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]benzenecarboximidamide;hydrochloride (PubChem CID 73346096) has the molecular formula C21H29ClN4O and a molecular weight of 388.94 g/mol. Its IUPAC name is N'-propan-2-yl-4-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-propan-2-yl-4-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]benzenecarboximidamide;hydrochloride
PubChem CID73346096
Molecular FormulaC21H29ClN4O
Molecular Weight388.94 g/mol
Exact Mass388.20
IUPAC NameN'-propan-2-yl-4-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]benzenecarboximidamide;hydrochloride
SMILESCC(C)/N=C(\N)c1ccc(COc2ccc(/C(N)=N/C(C)C)cc2)cc1.Cl
InChIInChI=1S/C21H28N4O.ClH/c1-14(2)24-20(22)17-7-5-16(6-8-17)13-26-19-11-9-18(10-12-19)21(23)25-15(3)4;/h5-12,14-15H,13H2,1-4H3,(H2,22,24)(H2,23,25);1H
InChIKeyZGQIFWZILXOYRJ-UHFFFAOYSA-N
XLogP3.91
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-4-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]benzenecarboximidamide;hydrochloride?
The IUPAC name of N'-propan-2-yl-4-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]benzenecarboximidamide;hydrochloride (CID 73346096) is N'-propan-2-yl-4-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for N'-propan-2-yl-4-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]benzenecarboximidamide;hydrochloride?
The canonical SMILES for N'-propan-2-yl-4-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]benzenecarboximidamide;hydrochloride is CC(C)/N=C(\N)c1ccc(COc2ccc(/C(N)=N/C(C)C)cc2)cc1.Cl.
What is the InChIKey of N'-propan-2-yl-4-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]benzenecarboximidamide;hydrochloride?
The InChIKey is ZGQIFWZILXOYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.ClH/c1-14(2)24-20(22)17-7-5-16(6-8-17)13-26-19-11-9-18(10-12-19)21(23)25-15(3)4;/h5-12,14-15H,13H2,1-4H3,(H2,22,24)(H2,23,25);1H.
What are the key properties of N'-propan-2-yl-4-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]benzenecarboximidamide;hydrochloride?
N'-propan-2-yl-4-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]benzenecarboximidamide;hydrochloride has a molecular weight of 388.94 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propan-2-yl-4-[[4-(N'-propan-2-ylcarbamimidoyl)phenoxy]methyl]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 73346096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).