2-methanimidoyl-4-N-[5-(4-methoxycyclohexa-2,4-dien-1-yl)-1,3-oxazol-2-yl]benzene-1,4-diamine

C17H18N4O2 — CID 143498795

IUPAC2-methanimidoyl-4-N-[5-(4-methoxycyclohexa-2,4-dien-1-yl)-1,3-oxazol-2-yl]benzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2ncc(C3C=CC(OC)=CC3)o2)ccc1N
InChIInChI=1S/C17H18N4O2/c1-22-14-5-2-11(3-6-14)16-10-20-17(23-16)21-13-4-7-15(19)12(8-13)9-18/h2,4-11,18H,3,19H2,1H3,(H,20,21)/b18-9+
InChIKeyVMGNRWPKKSHYAC-GIJQJNRQSA-N
MW310.36 g/mol
LogP3.57
Rot. Bonds5

About 2-methanimidoyl-4-N-[5-(4-methoxycyclohexa-2,4-dien-1-yl)-1,3-oxazol-2-yl]benzene-1,4-diamine

2-methanimidoyl-4-N-[5-(4-methoxycyclohexa-2,4-dien-1-yl)-1,3-oxazol-2-yl]benzene-1,4-diamine (PubChem CID 143498795) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-methanimidoyl-4-N-[5-(4-methoxycyclohexa-2,4-dien-1-yl)-1,3-oxazol-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-methanimidoyl-4-N-[5-(4-methoxycyclohexa-2,4-dien-1-yl)-1,3-oxazol-2-yl]benzene-1,4-diamine
PubChem CID143498795
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name2-methanimidoyl-4-N-[5-(4-methoxycyclohexa-2,4-dien-1-yl)-1,3-oxazol-2-yl]benzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2ncc(C3C=CC(OC)=CC3)o2)ccc1N
InChIInChI=1S/C17H18N4O2/c1-22-14-5-2-11(3-6-14)16-10-20-17(23-16)21-13-4-7-15(19)12(8-13)9-18/h2,4-11,18H,3,19H2,1H3,(H,20,21)/b18-9+
InChIKeyVMGNRWPKKSHYAC-GIJQJNRQSA-N
XLogP3.57
TPSA97.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazol-2-yl]-2-methanimidoylbenzene-1,4-diamine
CID 143498866
4-N-[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]-2-methanimidoylbenzene-1,4-diamine
CID 167447147
[4-[2-(4-amino-3-methanimidoylanilino)-1,3-oxazol-5-yl]phenyl]-morpholin-4-ylmethanone
CID 89344364
4-N-cyclohexyl-2-methanimidoylbenzene-1,4-diamine
CID 88581989
4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methanimidoylbenzene-1,4-diamine
CID 144828615
2-methanimidoyl-4-N-[6-(2-methylpropyl)-5-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 144595032
2-methanimidoyl-4-methoxyaniline
CID 91224663
2-methanimidoyl-4-N-[6-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine
CID 144828637
2-methanimidoyl-4-N-(5-phenyl-1,3-thiazol-2-yl)benzene-1,4-diamine;molecular hydrogen
CID 143370621
4-N-[2-[2-(4-amino-3-methanimidoylanilino)hydrazinyl]phenyl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 142056786
4-(4-amino-3-methanimidoylanilino)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 144595038
ethyl formate;2-methanimidoyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847696

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-4-N-[5-(4-methoxycyclohexa-2,4-dien-1-yl)-1,3-oxazol-2-yl]benzene-1,4-diamine?
The IUPAC name of 2-methanimidoyl-4-N-[5-(4-methoxycyclohexa-2,4-dien-1-yl)-1,3-oxazol-2-yl]benzene-1,4-diamine (CID 143498795) is 2-methanimidoyl-4-N-[5-(4-methoxycyclohexa-2,4-dien-1-yl)-1,3-oxazol-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 2-methanimidoyl-4-N-[5-(4-methoxycyclohexa-2,4-dien-1-yl)-1,3-oxazol-2-yl]benzene-1,4-diamine?
The canonical SMILES for 2-methanimidoyl-4-N-[5-(4-methoxycyclohexa-2,4-dien-1-yl)-1,3-oxazol-2-yl]benzene-1,4-diamine is [H]/N=C/c1cc(Nc2ncc(C3C=CC(OC)=CC3)o2)ccc1N.
What is the InChIKey of 2-methanimidoyl-4-N-[5-(4-methoxycyclohexa-2,4-dien-1-yl)-1,3-oxazol-2-yl]benzene-1,4-diamine?
The InChIKey is VMGNRWPKKSHYAC-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-22-14-5-2-11(3-6-14)16-10-20-17(23-16)21-13-4-7-15(19)12(8-13)9-18/h2,4-11,18H,3,19H2,1H3,(H,20,21)/b18-9+.
What are the key properties of 2-methanimidoyl-4-N-[5-(4-methoxycyclohexa-2,4-dien-1-yl)-1,3-oxazol-2-yl]benzene-1,4-diamine?
2-methanimidoyl-4-N-[5-(4-methoxycyclohexa-2,4-dien-1-yl)-1,3-oxazol-2-yl]benzene-1,4-diamine has a molecular weight of 310.36 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-4-N-[5-(4-methoxycyclohexa-2,4-dien-1-yl)-1,3-oxazol-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 143498795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).