1-(2-methoxy-4-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol;N-methylformamide

C22H32N2O5 — CID 21397706

IUPAC1-(2-methoxy-4-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol;N-methylformamide
SMILESCNC=O.COc1cc(OCc2ccccc2)ccc1OCC(O)CNC(C)C
InChIInChI=1S/C20H27NO4.C2H5NO/c1-15(2)21-12-17(22)14-25-19-10-9-18(11-20(19)23-3)24-13-16-7-5-4-6-8-16;1-3-2-4/h4-11,15,17,21-22H,12-14H2,1-3H3;2H,1H3,(H,3,4)
InChIKeySCRKKEAOLDHIGI-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.37
Rot. Bonds11

About 1-(2-methoxy-4-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol;N-methylformamide

1-(2-methoxy-4-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol;N-methylformamide (PubChem CID 21397706) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-(2-methoxy-4-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol;N-methylformamide.

Molecular Properties

Compound Name1-(2-methoxy-4-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol;N-methylformamide
PubChem CID21397706
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name1-(2-methoxy-4-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol;N-methylformamide
SMILESCNC=O.COc1cc(OCc2ccccc2)ccc1OCC(O)CNC(C)C
InChIInChI=1S/C20H27NO4.C2H5NO/c1-15(2)21-12-17(22)14-25-19-10-9-18(11-20(19)23-3)24-13-16-7-5-4-6-8-16;1-3-2-4/h4-11,15,17,21-22H,12-14H2,1-3H3;2H,1H3,(H,3,4)
InChIKeySCRKKEAOLDHIGI-UHFFFAOYSA-N
XLogP2.37
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenol;N-methylformamide
CID 21397689
1-(2-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 13208810
1-(4-ethyl-2-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 107664454
(2S)-1-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-3-(4-phenylmethoxyphenoxy)propan-2-ol
CID 22863117
1-(4-amino-2-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 154192524
1-(4-methoxynaphthalen-1-yl)oxy-3-(propan-2-ylamino)propan-2-ol
CID 3015023
ethyl (3R)-3-[(2R)-2-[[(2S)-2-hydroxy-3-(2-methoxy-4-phenylmethoxyphenoxy)propyl]amino]propyl]-2H-1,4-benzodioxine-3-carboxylate
CID 91539534
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxy-4-phenylmethoxyphenoxy)ethylamino]propan-2-ol
CID 5235392
methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate
CID 86752189
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-phenylmethoxybenzamide
CID 13388920
3-(2-methoxy-5-phenylmethoxyphenyl)propanal
CID 71659859
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxybenzonitrile
CID 43166080

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol;N-methylformamide?
The IUPAC name of 1-(2-methoxy-4-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol;N-methylformamide (CID 21397706) is 1-(2-methoxy-4-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol;N-methylformamide.
What is the SMILES notation for 1-(2-methoxy-4-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol;N-methylformamide?
The canonical SMILES for 1-(2-methoxy-4-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol;N-methylformamide is CNC=O.COc1cc(OCc2ccccc2)ccc1OCC(O)CNC(C)C.
What is the InChIKey of 1-(2-methoxy-4-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol;N-methylformamide?
The InChIKey is SCRKKEAOLDHIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4.C2H5NO/c1-15(2)21-12-17(22)14-25-19-10-9-18(11-20(19)23-3)24-13-16-7-5-4-6-8-16;1-3-2-4/h4-11,15,17,21-22H,12-14H2,1-3H3;2H,1H3,(H,3,4).
What are the key properties of 1-(2-methoxy-4-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol;N-methylformamide?
1-(2-methoxy-4-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol;N-methylformamide has a molecular weight of 404.51 g/mol, XLogP of 2.37, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol;N-methylformamide is sourced from PubChem (CID 21397706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).