1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethyl]-1,3-dimethylurea

C20H35N3O5 — CID 70467423

IUPAC1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethyl]-1,3-dimethylurea
SMILESCNC(=O)N(C)CCNCC(O)COc1ccc(OCCOCC(C)C)cc1
InChIInChI=1S/C20H35N3O5/c1-16(2)14-26-11-12-27-18-5-7-19(8-6-18)28-15-17(24)13-22-9-10-23(4)20(25)21-3/h5-8,16-17,22,24H,9-15H2,1-4H3,(H,21,25)
InChIKeyOHNXCDGSEDAGFN-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.34
Rot. Bonds14

About 1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethyl]-1,3-dimethylurea

1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethyl]-1,3-dimethylurea (PubChem CID 70467423) has the molecular formula C20H35N3O5 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethyl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethyl]-1,3-dimethylurea
PubChem CID70467423
Molecular FormulaC20H35N3O5
Molecular Weight397.52 g/mol
Exact Mass397.26
IUPAC Name1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethyl]-1,3-dimethylurea
SMILESCNC(=O)N(C)CCNCC(O)COc1ccc(OCCOCC(C)C)cc1
InChIInChI=1S/C20H35N3O5/c1-16(2)14-26-11-12-27-18-5-7-19(8-6-18)28-15-17(24)13-22-9-10-23(4)20(25)21-3/h5-8,16-17,22,24H,9-15H2,1-4H3,(H,21,25)
InChIKeyOHNXCDGSEDAGFN-UHFFFAOYSA-N
XLogP1.34
TPSA92.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585709
1-[2-(2-methylpropoxy)ethylamino]-3-phenoxypropan-2-ol
CID 115585680
[1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethylcarbamoyl]piperidin-4-yl] 2-methylpropanoate
CID 57072379
3-[2-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]-1,1-dimethylurea
CID 83113487
1-(4-ethylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol
CID 62640128
1-(2-aminoethylamino)-3-[4-(2-propoxyethoxy)phenoxy]propan-2-ol
CID 23349125
(2R)-1-[2-(4-fluorophenoxy)ethoxy]-3-(2-methylpropylamino)propan-2-ol
CID 51895854
1-(4-chloro-3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585716
4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 93381176
1-(3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585686
methyl 2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetate
CID 15034338
1-(4-methylphenoxy)-3-[3-[methyl(propan-2-yl)amino]propylamino]propan-2-ol
CID 106045815

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethyl]-1,3-dimethylurea?
The IUPAC name of 1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethyl]-1,3-dimethylurea (CID 70467423) is 1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethyl]-1,3-dimethylurea.
What is the SMILES notation for 1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethyl]-1,3-dimethylurea?
The canonical SMILES for 1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethyl]-1,3-dimethylurea is CNC(=O)N(C)CCNCC(O)COc1ccc(OCCOCC(C)C)cc1.
What is the InChIKey of 1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethyl]-1,3-dimethylurea?
The InChIKey is OHNXCDGSEDAGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O5/c1-16(2)14-26-11-12-27-18-5-7-19(8-6-18)28-15-17(24)13-22-9-10-23(4)20(25)21-3/h5-8,16-17,22,24H,9-15H2,1-4H3,(H,21,25).
What are the key properties of 1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethyl]-1,3-dimethylurea?
1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethyl]-1,3-dimethylurea has a molecular weight of 397.52 g/mol, XLogP of 1.34, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-hydroxy-3-[4-[2-(2-methylpropoxy)ethoxy]phenoxy]propyl]amino]ethyl]-1,3-dimethylurea is sourced from PubChem (CID 70467423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).