4-methoxy-N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride

C23H31Cl2N7O — CID 44627203

IUPAC4-methoxy-N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride
SMILESCOc1ccc(/C(N)=N/C(C)C)cc1-c1cn(-c2cccc(/C(N)=N/C(C)C)c2)nn1.Cl.Cl
InChIInChI=1S/C23H29N7O.2ClH/c1-14(2)26-22(24)16-7-6-8-18(11-16)30-13-20(28-29-30)19-12-17(9-10-21(19)31-5)23(25)27-15(3)4;;/h6-15H,1-5H3,(H2,24,26)(H2,25,27);2*1H
InChIKeyYOQMJFIDVBZJFF-UHFFFAOYSA-N
MW492.46 g/mol
LogP4.01
Rot. Bonds7

About 4-methoxy-N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride

4-methoxy-N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride (PubChem CID 44627203) has the molecular formula C23H31Cl2N7O and a molecular weight of 492.46 g/mol. Its IUPAC name is 4-methoxy-N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name4-methoxy-N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride
PubChem CID44627203
Molecular FormulaC23H31Cl2N7O
Molecular Weight492.46 g/mol
Exact Mass491.20
IUPAC Name4-methoxy-N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride
SMILESCOc1ccc(/C(N)=N/C(C)C)cc1-c1cn(-c2cccc(/C(N)=N/C(C)C)c2)nn1.Cl.Cl
InChIInChI=1S/C23H29N7O.2ClH/c1-14(2)26-22(24)16-7-6-8-18(11-16)30-13-20(28-29-30)19-12-17(9-10-21(19)31-5)23(25)27-15(3)4;;/h6-15H,1-5H3,(H2,24,26)(H2,25,27);2*1H
InChIKeyYOQMJFIDVBZJFF-UHFFFAOYSA-N
XLogP4.01
TPSA116.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-methoxy-N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of 4-methoxy-N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride (CID 44627203) is 4-methoxy-N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 4-methoxy-N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for 4-methoxy-N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride is COc1ccc(/C(N)=N/C(C)C)cc1-c1cn(-c2cccc(/C(N)=N/C(C)C)c2)nn1.Cl.Cl.
What is the InChIKey of 4-methoxy-N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride?
The InChIKey is YOQMJFIDVBZJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O.2ClH/c1-14(2)26-22(24)16-7-6-8-18(11-16)30-13-20(28-29-30)19-12-17(9-10-21(19)31-5)23(25)27-15(3)4;;/h6-15H,1-5H3,(H2,24,26)(H2,25,27);2*1H.
What are the key properties of 4-methoxy-N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride?
4-methoxy-N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride has a molecular weight of 492.46 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N'-propan-2-yl-3-[1-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]triazol-4-yl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 44627203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).