4-[3-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol

C23H30N4O2 — CID 137474463

IUPAC4-[3-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol
SMILES[H]/N=C/c1c(NC2CCCCO2)cc(-c2ccc(O)cc2)cc1N(C)CC1CNC1
InChIInChI=1S/C23H30N4O2/c1-27(15-16-13-25-14-16)22-11-18(17-5-7-19(28)8-6-17)10-21(20(22)12-24)26-23-4-2-3-9-29-23/h5-8,10-12,16,23-26,28H,2-4,9,13-15H2,1H3/b24-12+
InChIKeyYTUQNJUSCHDRQA-WYMPLXKRSA-N
MW394.52 g/mol
LogP3.65
Rot. Bonds7

About 4-[3-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol

4-[3-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol (PubChem CID 137474463) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-[3-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol.

Molecular Properties

Compound Name4-[3-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol
PubChem CID137474463
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name4-[3-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol
SMILES[H]/N=C/c1c(NC2CCCCO2)cc(-c2ccc(O)cc2)cc1N(C)CC1CNC1
InChIInChI=1S/C23H30N4O2/c1-27(15-16-13-25-14-16)22-11-18(17-5-7-19(28)8-6-17)10-21(20(22)12-24)26-23-4-2-3-9-29-23/h5-8,10-12,16,23-26,28H,2-4,9,13-15H2,1H3/b24-12+
InChIKeyYTUQNJUSCHDRQA-WYMPLXKRSA-N
XLogP3.65
TPSA80.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[3-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol?
The IUPAC name of 4-[3-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol (CID 137474463) is 4-[3-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol.
What is the SMILES notation for 4-[3-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol?
The canonical SMILES for 4-[3-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol is [H]/N=C/c1c(NC2CCCCO2)cc(-c2ccc(O)cc2)cc1N(C)CC1CNC1.
What is the InChIKey of 4-[3-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol?
The InChIKey is YTUQNJUSCHDRQA-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-27(15-16-13-25-14-16)22-11-18(17-5-7-19(28)8-6-17)10-21(20(22)12-24)26-23-4-2-3-9-29-23/h5-8,10-12,16,23-26,28H,2-4,9,13-15H2,1H3/b24-12+.
What are the key properties of 4-[3-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol?
4-[3-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol has a molecular weight of 394.52 g/mol, XLogP of 3.65, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol is sourced from PubChem (CID 137474463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).