2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]ethylurea

C12H17Cl2N3O3 — CID 83120734

IUPAC2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]ethylurea
SMILESNC(=O)NCCNCC(O)COc1c(Cl)cccc1Cl
InChIInChI=1S/C12H17Cl2N3O3/c13-9-2-1-3-10(14)11(9)20-7-8(18)6-16-4-5-17-12(15)19/h1-3,8,16,18H,4-7H2,(H3,15,17,19)
InChIKeyMSVNUJWPBCKGRG-UHFFFAOYSA-N
MW322.19 g/mol
LogP0.99
Rot. Bonds8

About 2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]ethylurea

2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]ethylurea (PubChem CID 83120734) has the molecular formula C12H17Cl2N3O3 and a molecular weight of 322.19 g/mol. Its IUPAC name is 2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]ethylurea.

Molecular Properties

Compound Name2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]ethylurea
PubChem CID83120734
Molecular FormulaC12H17Cl2N3O3
Molecular Weight322.19 g/mol
Exact Mass321.06
IUPAC Name2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]ethylurea
SMILESNC(=O)NCCNCC(O)COc1c(Cl)cccc1Cl
InChIInChI=1S/C12H17Cl2N3O3/c13-9-2-1-3-10(14)11(9)20-7-8(18)6-16-4-5-17-12(15)19/h1-3,8,16,18H,4-7H2,(H3,15,17,19)
InChIKeyMSVNUJWPBCKGRG-UHFFFAOYSA-N
XLogP0.99
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]ethylurea
CID 83121783
4-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]butanamide
CID 60908871
1-(2,6-dichlorophenoxy)-3-(propylamino)propan-2-ol
CID 60634254
3-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropanamide
CID 106276235
1-(2,6-dichlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol
CID 115581091
2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethylurea
CID 83121216
2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]-N-propan-2-ylacetamide
CID 60909088
2-[[2-hydroxy-3-(1-phenylethoxy)propyl]amino]ethylurea
CID 83121787
2-(2-chlorophenyl)-N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]acetamide
CID 13030863
1-[2-(2,6-dichloroanilino)ethylamino]-3-phenoxypropan-2-ol
CID 3054449
1-[(5-bromothiophen-2-yl)methylamino]-3-(2,6-dichlorophenoxy)propan-2-ol
CID 60744187
1-(2,6-dichlorophenoxy)-3-(thian-2-ylmethylamino)propan-2-ol
CID 80595228

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]ethylurea?
The IUPAC name of 2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]ethylurea (CID 83120734) is 2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]ethylurea.
What is the SMILES notation for 2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]ethylurea?
The canonical SMILES for 2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]ethylurea is NC(=O)NCCNCC(O)COc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]ethylurea?
The InChIKey is MSVNUJWPBCKGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2N3O3/c13-9-2-1-3-10(14)11(9)20-7-8(18)6-16-4-5-17-12(15)19/h1-3,8,16,18H,4-7H2,(H3,15,17,19).
What are the key properties of 2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]ethylurea?
2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]ethylurea has a molecular weight of 322.19 g/mol, XLogP of 0.99, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]ethylurea is sourced from PubChem (CID 83120734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).