4-[4-methanimidoyl-3-methoxy-5-(oxan-2-ylamino)phenyl]phenol

C19H22N2O3 — CID 137474409

IUPAC4-[4-methanimidoyl-3-methoxy-5-(oxan-2-ylamino)phenyl]phenol
SMILES[H]/N=C/c1c(NC2CCCCO2)cc(-c2ccc(O)cc2)cc1OC
InChIInChI=1S/C19H22N2O3/c1-23-18-11-14(13-5-7-15(22)8-6-13)10-17(16(18)12-20)21-19-4-2-3-9-24-19/h5-8,10-12,19-22H,2-4,9H2,1H3/b20-12+
InChIKeyNDEVLESBQSXLOO-UDWIEESQSA-N
MW326.40 g/mol
LogP4.00
Rot. Bonds5

About 4-[4-methanimidoyl-3-methoxy-5-(oxan-2-ylamino)phenyl]phenol

4-[4-methanimidoyl-3-methoxy-5-(oxan-2-ylamino)phenyl]phenol (PubChem CID 137474409) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[4-methanimidoyl-3-methoxy-5-(oxan-2-ylamino)phenyl]phenol.

Molecular Properties

Compound Name4-[4-methanimidoyl-3-methoxy-5-(oxan-2-ylamino)phenyl]phenol
PubChem CID137474409
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name4-[4-methanimidoyl-3-methoxy-5-(oxan-2-ylamino)phenyl]phenol
SMILES[H]/N=C/c1c(NC2CCCCO2)cc(-c2ccc(O)cc2)cc1OC
InChIInChI=1S/C19H22N2O3/c1-23-18-11-14(13-5-7-15(22)8-6-13)10-17(16(18)12-20)21-19-4-2-3-9-24-19/h5-8,10-12,19-22H,2-4,9H2,1H3/b20-12+
InChIKeyNDEVLESBQSXLOO-UDWIEESQSA-N
XLogP4.00
TPSA74.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methanimidoyl-3-methoxy-5-(oxan-2-ylamino)phenyl]phenol?
The IUPAC name of 4-[4-methanimidoyl-3-methoxy-5-(oxan-2-ylamino)phenyl]phenol (CID 137474409) is 4-[4-methanimidoyl-3-methoxy-5-(oxan-2-ylamino)phenyl]phenol.
What is the SMILES notation for 4-[4-methanimidoyl-3-methoxy-5-(oxan-2-ylamino)phenyl]phenol?
The canonical SMILES for 4-[4-methanimidoyl-3-methoxy-5-(oxan-2-ylamino)phenyl]phenol is [H]/N=C/c1c(NC2CCCCO2)cc(-c2ccc(O)cc2)cc1OC.
What is the InChIKey of 4-[4-methanimidoyl-3-methoxy-5-(oxan-2-ylamino)phenyl]phenol?
The InChIKey is NDEVLESBQSXLOO-UDWIEESQSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-23-18-11-14(13-5-7-15(22)8-6-13)10-17(16(18)12-20)21-19-4-2-3-9-24-19/h5-8,10-12,19-22H,2-4,9H2,1H3/b20-12+.
What are the key properties of 4-[4-methanimidoyl-3-methoxy-5-(oxan-2-ylamino)phenyl]phenol?
4-[4-methanimidoyl-3-methoxy-5-(oxan-2-ylamino)phenyl]phenol has a molecular weight of 326.40 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methanimidoyl-3-methoxy-5-(oxan-2-ylamino)phenyl]phenol is sourced from PubChem (CID 137474409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).