1-[3-(4-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-1-methylurea

C15H23ClN2O3 — CID 119068006

IUPAC1-[3-(4-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-1-methylurea
SMILESCOCC(C)NC(=O)N(C)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C15H23ClN2O3/c1-12(11-20-3)17-15(19)18(2)9-4-10-21-14-7-5-13(16)6-8-14/h5-8,12H,4,9-11H2,1-3H3,(H,17,19)
InChIKeyUZESVNGYLXVNKP-UHFFFAOYSA-N
MW314.81 g/mol
LogP2.79
Rot. Bonds8

About 1-[3-(4-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-1-methylurea

1-[3-(4-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-1-methylurea (PubChem CID 119068006) has the molecular formula C15H23ClN2O3 and a molecular weight of 314.81 g/mol. Its IUPAC name is 1-[3-(4-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-1-methylurea.

Molecular Properties

Compound Name1-[3-(4-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-1-methylurea
PubChem CID119068006
Molecular FormulaC15H23ClN2O3
Molecular Weight314.81 g/mol
Exact Mass314.14
IUPAC Name1-[3-(4-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-1-methylurea
SMILESCOCC(C)NC(=O)N(C)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C15H23ClN2O3/c1-12(11-20-3)17-15(19)18(2)9-4-10-21-14-7-5-13(16)6-8-14/h5-8,12H,4,9-11H2,1-3H3,(H,17,19)
InChIKeyUZESVNGYLXVNKP-UHFFFAOYSA-N
XLogP2.79
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
CID 126428867
1-butyl-3-[1-(4-chlorophenoxy)ethyl]-1-methylurea
CID 108879927
1-amino-N-[3-(4-chlorophenoxy)propyl]-N-methylcyclopropane-1-carboxamide;hydrochloride
CID 119739903
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-(methylamino)propanamide
CID 60718587
N-[3-(4-chlorophenoxy)propyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119739919
3-[1-methoxypropan-2-ylcarbamoyl(methyl)amino]propanoic acid
CID 61181719
methyl 2-[3-(4-chlorophenoxy)propyl-methylamino]acetate
CID 60670349
3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid
CID 19816774
4-chloro-N-[2-(4-chlorophenoxy)ethyl]-N-methylbutanamide
CID 63307950
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-(methylamino)butanamide
CID 54868859
4-amino-N-[2-(4-chlorophenoxy)ethyl]-N,3-dimethylbutanamide
CID 81075390
(2S)-2-amino-N-[3-(4-chlorophenoxy)propyl]-3-(4-methoxyphenyl)-N-methylpropanamide;hydrochloride
CID 154912325

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-1-methylurea?
The IUPAC name of 1-[3-(4-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-1-methylurea (CID 119068006) is 1-[3-(4-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-1-methylurea.
What is the SMILES notation for 1-[3-(4-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-1-methylurea?
The canonical SMILES for 1-[3-(4-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-1-methylurea is COCC(C)NC(=O)N(C)CCCOc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-1-methylurea?
The InChIKey is UZESVNGYLXVNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O3/c1-12(11-20-3)17-15(19)18(2)9-4-10-21-14-7-5-13(16)6-8-14/h5-8,12H,4,9-11H2,1-3H3,(H,17,19).
What are the key properties of 1-[3-(4-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-1-methylurea?
1-[3-(4-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-1-methylurea has a molecular weight of 314.81 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-1-methylurea is sourced from PubChem (CID 119068006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).