1-[1-(4-chlorophenoxy)ethyl]-3-[3-(dimethylamino)propyl]urea

C14H22ClN3O2 — CID 108879890

IUPAC1-[1-(4-chlorophenoxy)ethyl]-3-[3-(dimethylamino)propyl]urea
SMILESCC(NC(=O)NCCCN(C)C)Oc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClN3O2/c1-11(20-13-7-5-12(15)6-8-13)17-14(19)16-9-4-10-18(2)3/h5-8,11H,4,9-10H2,1-3H3,(H2,16,17,19)
InChIKeyVAXFFEKDQHQLTN-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.32
Rot. Bonds7

About 1-[1-(4-chlorophenoxy)ethyl]-3-[3-(dimethylamino)propyl]urea

1-[1-(4-chlorophenoxy)ethyl]-3-[3-(dimethylamino)propyl]urea (PubChem CID 108879890) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 1-[1-(4-chlorophenoxy)ethyl]-3-[3-(dimethylamino)propyl]urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenoxy)ethyl]-3-[3-(dimethylamino)propyl]urea
PubChem CID108879890
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name1-[1-(4-chlorophenoxy)ethyl]-3-[3-(dimethylamino)propyl]urea
SMILESCC(NC(=O)NCCCN(C)C)Oc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClN3O2/c1-11(20-13-7-5-12(15)6-8-13)17-14(19)16-9-4-10-18(2)3/h5-8,11H,4,9-10H2,1-3H3,(H2,16,17,19)
InChIKeyVAXFFEKDQHQLTN-UHFFFAOYSA-N
XLogP2.32
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid
CID 108879787
1-[1-(4-chlorophenoxy)ethyl]-3-(2-phenylethyl)urea
CID 108879758
(2R)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]propanamide
CID 41368435
1-[3-(dimethylamino)propyl]-3-(4-propan-2-yloxyphenyl)urea
CID 108988372
1-butyl-3-[1-(4-chlorophenoxy)ethyl]-1-methylurea
CID 108879927
1-(3-methoxypropyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880508
ethyl 2-[1-(4-chlorophenoxy)ethylcarbamoylamino]acetate
CID 108880029
1-[2-(4-chlorophenyl)ethyl]-3-[3-(dimethylamino)propyl]urea
CID 108891914
1-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 111680497
2-(4-chlorophenoxy)-N-[3-[2-(4-chlorophenoxy)propanoylamino]propyl]propanamide
CID 4944309
1-[(2-bromophenyl)methyl]-3-[1-(4-chlorophenoxy)ethyl]urea
CID 108880036
2-[2-(4-chlorophenoxy)propyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111680429

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenoxy)ethyl]-3-[3-(dimethylamino)propyl]urea?
The IUPAC name of 1-[1-(4-chlorophenoxy)ethyl]-3-[3-(dimethylamino)propyl]urea (CID 108879890) is 1-[1-(4-chlorophenoxy)ethyl]-3-[3-(dimethylamino)propyl]urea.
What is the SMILES notation for 1-[1-(4-chlorophenoxy)ethyl]-3-[3-(dimethylamino)propyl]urea?
The canonical SMILES for 1-[1-(4-chlorophenoxy)ethyl]-3-[3-(dimethylamino)propyl]urea is CC(NC(=O)NCCCN(C)C)Oc1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenoxy)ethyl]-3-[3-(dimethylamino)propyl]urea?
The InChIKey is VAXFFEKDQHQLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-11(20-13-7-5-12(15)6-8-13)17-14(19)16-9-4-10-18(2)3/h5-8,11H,4,9-10H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-[1-(4-chlorophenoxy)ethyl]-3-[3-(dimethylamino)propyl]urea?
1-[1-(4-chlorophenoxy)ethyl]-3-[3-(dimethylamino)propyl]urea has a molecular weight of 299.80 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenoxy)ethyl]-3-[3-(dimethylamino)propyl]urea is sourced from PubChem (CID 108879890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).