6-methanimidoyl-4-methyl-7-(oxan-2-ylamino)-3-propan-2-ylisochromen-1-one

C19H24N2O3 — CID 156879532

IUPAC6-methanimidoyl-4-methyl-7-(oxan-2-ylamino)-3-propan-2-ylisochromen-1-one
SMILES[H]/N=C/c1cc2c(C)c(C(C)C)oc(=O)c2cc1NC1CCCCO1
InChIInChI=1S/C19H24N2O3/c1-11(2)18-12(3)14-8-13(10-20)16(9-15(14)19(22)24-18)21-17-6-4-5-7-23-17/h8-11,17,20-21H,4-7H2,1-3H3/b20-10+
InChIKeyDGFOTOGVHREYAJ-KEBDBYFISA-N
MW328.41 g/mol
LogP4.16
Rot. Bonds4

About 6-methanimidoyl-4-methyl-7-(oxan-2-ylamino)-3-propan-2-ylisochromen-1-one

6-methanimidoyl-4-methyl-7-(oxan-2-ylamino)-3-propan-2-ylisochromen-1-one (PubChem CID 156879532) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 6-methanimidoyl-4-methyl-7-(oxan-2-ylamino)-3-propan-2-ylisochromen-1-one.

Molecular Properties

Compound Name6-methanimidoyl-4-methyl-7-(oxan-2-ylamino)-3-propan-2-ylisochromen-1-one
PubChem CID156879532
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name6-methanimidoyl-4-methyl-7-(oxan-2-ylamino)-3-propan-2-ylisochromen-1-one
SMILES[H]/N=C/c1cc2c(C)c(C(C)C)oc(=O)c2cc1NC1CCCCO1
InChIInChI=1S/C19H24N2O3/c1-11(2)18-12(3)14-8-13(10-20)16(9-15(14)19(22)24-18)21-17-6-4-5-7-23-17/h8-11,17,20-21H,4-7H2,1-3H3/b20-10+
InChIKeyDGFOTOGVHREYAJ-KEBDBYFISA-N
XLogP4.16
TPSA75.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methanimidoyl-3-methyl-4-nitrophenyl)oxan-2-amine
CID 139365930
N-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine
CID 177026949
N-[4-chloro-2-methanimidoyl-5-(4-methoxy-4-methylpent-1-ynyl)phenyl]oxan-2-amine
CID 155734773
N-(3,5-difluoro-2-methanimidoylphenyl)oxan-2-amine
CID 139376476
N-[2-methanimidoyl-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine
CID 155647290
2-fluoro-6-methanimidoyl-3,4-dimethyl-5-(oxan-2-ylamino)phenol
CID 139376447
ethane;N-[4-[(3E,5E,7E)-4-ethenyl-6-ethyl-7-methylnona-1,3,5,7-tetraen-5-yl]-2-methanimidoylphenyl]oxan-2-amine
CID 145199940
N-[2-methanimidoyl-4-[4-methyl-2-(4-methylphenyl)-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]oxan-2-amine
CID 145193208
2-chloro-5-methanimidoyl-6-methyl-N-(oxan-2-yl)pyrimidin-4-amine
CID 143794618
4-N-[5-(4-ethoxy-3-methoxyphenyl)-1-(oxan-2-yl)-1,2,4-triazol-3-yl]-2-methanimidoyl-1-N-(oxan-2-yl)benzene-1,4-diamine
CID 167157758
2-bromo-5,6-difluoro-3-methanimidoyl-4-(oxan-2-ylamino)phenol
CID 171077735
(Z)-4-imino-2-(4-methoxy-2-methylphenyl)-3-methyl-N-(oxan-2-yl)but-2-enamide
CID 144623563

Frequently Asked Questions

What is the IUPAC name of 6-methanimidoyl-4-methyl-7-(oxan-2-ylamino)-3-propan-2-ylisochromen-1-one?
The IUPAC name of 6-methanimidoyl-4-methyl-7-(oxan-2-ylamino)-3-propan-2-ylisochromen-1-one (CID 156879532) is 6-methanimidoyl-4-methyl-7-(oxan-2-ylamino)-3-propan-2-ylisochromen-1-one.
What is the SMILES notation for 6-methanimidoyl-4-methyl-7-(oxan-2-ylamino)-3-propan-2-ylisochromen-1-one?
The canonical SMILES for 6-methanimidoyl-4-methyl-7-(oxan-2-ylamino)-3-propan-2-ylisochromen-1-one is [H]/N=C/c1cc2c(C)c(C(C)C)oc(=O)c2cc1NC1CCCCO1.
What is the InChIKey of 6-methanimidoyl-4-methyl-7-(oxan-2-ylamino)-3-propan-2-ylisochromen-1-one?
The InChIKey is DGFOTOGVHREYAJ-KEBDBYFISA-N. The full InChI is InChI=1S/C19H24N2O3/c1-11(2)18-12(3)14-8-13(10-20)16(9-15(14)19(22)24-18)21-17-6-4-5-7-23-17/h8-11,17,20-21H,4-7H2,1-3H3/b20-10+.
What are the key properties of 6-methanimidoyl-4-methyl-7-(oxan-2-ylamino)-3-propan-2-ylisochromen-1-one?
6-methanimidoyl-4-methyl-7-(oxan-2-ylamino)-3-propan-2-ylisochromen-1-one has a molecular weight of 328.41 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methanimidoyl-4-methyl-7-(oxan-2-ylamino)-3-propan-2-ylisochromen-1-one is sourced from PubChem (CID 156879532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).