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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(Azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol
CID 137474338
4-[4-Methanimidoyl-3-(oxan-2-ylamino)-5-sulfanylphenyl]phenol
CID 137474354
N-[3-amino-5-(4-hydroxyphenyl)-2-methanimidoylphenyl]formamide
CID 137474408
4-[4-Methanimidoyl-3-methoxy-5-(oxan-2-ylamino)phenyl]phenol
CID 137474409
Tert-butyl 4-[[5-(4-hydroxyphenyl)-2-methanimidoyl-3-(oxan-2-ylamino)phenyl]methyl]piperidine-1-carboxylate
CID 137474414
(E)-1-[3-[[3-amino-5-(4-hydroxyphenyl)-2-methanimidoyl-N-methylanilino]methyl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 137474464
N-[3-amino-5-(4-hydroxyphenyl)-2-methanimidoylphenyl]formamide;1-morpholin-4-ylprop-2-en-1-one
CID 142525094
4-[3-Amino-5-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoylphenyl]phenol
CID 142525102
N-[3-amino-5-(4-hydroxyphenyl)-2-methanimidoylphenyl]formamide;morpholine
CID 142525146
4-[(E)-1-[3-methanimidoyl-4-(oxan-2-ylamino)phenyl]-2-phenylbut-1-enyl]phenol
CID 145199568
[2-Amino-6-[azetidin-3-ylmethyl(methyl)amino]-4-(4-hydroxyphenyl)phenyl]methylideneazanium
CID 163456920
4-[7-[azetidin-3-ylmethyl(methyl)amino]-3H-isoindol-5-yl]phenol
CID 161735743

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).