1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-phenylphenoxy]-3-(propan-2-ylamino)propan-2-ol

C20H26N2O3 — CID 154105644

IUPAC1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-phenylphenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(=NO)c1cc(-c2ccccc2)ccc1OCC(O)CNC(C)C
InChIInChI=1S/C20H26N2O3/c1-14(2)21-12-18(23)13-25-20-10-9-17(11-19(20)15(3)22-24)16-7-5-4-6-8-16/h4-11,14,18,21,23-24H,12-13H2,1-3H3
InChIKeyDCPPEJKHXFATCY-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.29
Rot. Bonds8

About 1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-phenylphenoxy]-3-(propan-2-ylamino)propan-2-ol

1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-phenylphenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 154105644) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-phenylphenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-phenylphenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID154105644
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-phenylphenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(=NO)c1cc(-c2ccccc2)ccc1OCC(O)CNC(C)C
InChIInChI=1S/C20H26N2O3/c1-14(2)21-12-18(23)13-25-20-10-9-17(11-19(20)15(3)22-24)16-7-5-4-6-8-16/h4-11,14,18,21,23-24H,12-13H2,1-3H3
InChIKeyDCPPEJKHXFATCY-UHFFFAOYSA-N
XLogP3.29
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
1-(2-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 13208810
1-(4-methoxynaphthalen-1-yl)oxy-3-(propan-2-ylamino)propan-2-ol
CID 3015023
1-(2-ethoxy-3,4-diphenylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 175098117
1-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]propan-2-ol
CID 60885810
(2R)-1-[4-[(1R)-1-hydroxyethyl]naphthalen-1-yl]oxy-3-(propan-2-ylamino)propan-2-ol
CID 129395847
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 23615940
1-(4-aminonaphthalen-1-yl)oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 90672310
1-(2,4-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 2919059
1-(butan-2-ylamino)-3-(4-phenylphenoxy)propan-2-ol
CID 44785149
ethanol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
CID 174932203
1-[5-amino-2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
CID 125483290

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-phenylphenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-phenylphenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 154105644) is 1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-phenylphenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-phenylphenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-phenylphenoxy]-3-(propan-2-ylamino)propan-2-ol is CC(=NO)c1cc(-c2ccccc2)ccc1OCC(O)CNC(C)C.
What is the InChIKey of 1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-phenylphenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is DCPPEJKHXFATCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-14(2)21-12-18(23)13-25-20-10-9-17(11-19(20)15(3)22-24)16-7-5-4-6-8-16/h4-11,14,18,21,23-24H,12-13H2,1-3H3.
What are the key properties of 1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-phenylphenoxy]-3-(propan-2-ylamino)propan-2-ol?
1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-phenylphenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 342.44 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N-hydroxy-C-methylcarbonimidoyl)-4-phenylphenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 154105644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).