N',3-dimethoxy-4-[5-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-3-yl]benzenecarboximidamide;dihydrochloride

C20H23Cl2N5O4 — CID 90664627

IUPACN',3-dimethoxy-4-[5-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-3-yl]benzenecarboximidamide;dihydrochloride
SMILESCO/N=C(\N)c1ccc(-c2cc(-c3ccc(/C(N)=N/OC)cc3OC)no2)cc1.Cl.Cl
InChIInChI=1S/C20H21N5O4.2ClH/c1-26-18-10-14(20(22)25-28-3)8-9-15(18)16-11-17(29-23-16)12-4-6-13(7-5-12)19(21)24-27-2;;/h4-11H,1-3H3,(H2,21,24)(H2,22,25);2*1H
InChIKeyHPQQREDXFNDNQG-UHFFFAOYSA-N
MW468.34 g/mol
LogP3.39
Rot. Bonds7

About N',3-dimethoxy-4-[5-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-3-yl]benzenecarboximidamide;dihydrochloride

N',3-dimethoxy-4-[5-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-3-yl]benzenecarboximidamide;dihydrochloride (PubChem CID 90664627) has the molecular formula C20H23Cl2N5O4 and a molecular weight of 468.34 g/mol. Its IUPAC name is N',3-dimethoxy-4-[5-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-3-yl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound NameN',3-dimethoxy-4-[5-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-3-yl]benzenecarboximidamide;dihydrochloride
PubChem CID90664627
Molecular FormulaC20H23Cl2N5O4
Molecular Weight468.34 g/mol
Exact Mass467.11
IUPAC NameN',3-dimethoxy-4-[5-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-3-yl]benzenecarboximidamide;dihydrochloride
SMILESCO/N=C(\N)c1ccc(-c2cc(-c3ccc(/C(N)=N/OC)cc3OC)no2)cc1.Cl.Cl
InChIInChI=1S/C20H21N5O4.2ClH/c1-26-18-10-14(20(22)25-28-3)8-9-15(18)16-11-17(29-23-16)12-4-6-13(7-5-12)19(21)24-27-2;;/h4-11H,1-3H3,(H2,21,24)(H2,22,25);2*1H
InChIKeyHPQQREDXFNDNQG-UHFFFAOYSA-N
XLogP3.39
TPSA130.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',3-dimethoxy-4-[5-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-3-yl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of N',3-dimethoxy-4-[5-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-3-yl]benzenecarboximidamide;dihydrochloride (CID 90664627) is N',3-dimethoxy-4-[5-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-3-yl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for N',3-dimethoxy-4-[5-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-3-yl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for N',3-dimethoxy-4-[5-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-3-yl]benzenecarboximidamide;dihydrochloride is CO/N=C(\N)c1ccc(-c2cc(-c3ccc(/C(N)=N/OC)cc3OC)no2)cc1.Cl.Cl.
What is the InChIKey of N',3-dimethoxy-4-[5-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-3-yl]benzenecarboximidamide;dihydrochloride?
The InChIKey is HPQQREDXFNDNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4.2ClH/c1-26-18-10-14(20(22)25-28-3)8-9-15(18)16-11-17(29-23-16)12-4-6-13(7-5-12)19(21)24-27-2;;/h4-11H,1-3H3,(H2,21,24)(H2,22,25);2*1H.
What are the key properties of N',3-dimethoxy-4-[5-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-3-yl]benzenecarboximidamide;dihydrochloride?
N',3-dimethoxy-4-[5-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-3-yl]benzenecarboximidamide;dihydrochloride has a molecular weight of 468.34 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N',3-dimethoxy-4-[5-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]-1,2-oxazol-3-yl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 90664627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).