3-[1-(4-chlorophenoxy)ethyl]-1,1-bis(2-methylpropyl)urea

C17H27ClN2O2 — CID 108879958

IUPAC3-[1-(4-chlorophenoxy)ethyl]-1,1-bis(2-methylpropyl)urea
SMILESCC(C)CN(CC(C)C)C(=O)NC(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C17H27ClN2O2/c1-12(2)10-20(11-13(3)4)17(21)19-14(5)22-16-8-6-15(18)7-9-16/h6-9,12-14H,10-11H2,1-5H3,(H,19,21)
InChIKeyYFVXVLUJSZUFBC-UHFFFAOYSA-N
MW326.87 g/mol
LogP4.39
Rot. Bonds7

About 3-[1-(4-chlorophenoxy)ethyl]-1,1-bis(2-methylpropyl)urea

3-[1-(4-chlorophenoxy)ethyl]-1,1-bis(2-methylpropyl)urea (PubChem CID 108879958) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 3-[1-(4-chlorophenoxy)ethyl]-1,1-bis(2-methylpropyl)urea.

Molecular Properties

Compound Name3-[1-(4-chlorophenoxy)ethyl]-1,1-bis(2-methylpropyl)urea
PubChem CID108879958
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Name3-[1-(4-chlorophenoxy)ethyl]-1,1-bis(2-methylpropyl)urea
SMILESCC(C)CN(CC(C)C)C(=O)NC(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C17H27ClN2O2/c1-12(2)10-20(11-13(3)4)17(21)19-14(5)22-16-8-6-15(18)7-9-16/h6-9,12-14H,10-11H2,1-5H3,(H,19,21)
InChIKeyYFVXVLUJSZUFBC-UHFFFAOYSA-N
XLogP4.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[1-(4-chlorophenoxy)ethyl]-1-methylurea
CID 108879927
3-[1-(4-chlorophenoxy)ethyl]-1-methyl-1-phenylurea
CID 108879857
3-[1-(4-chlorophenoxy)ethyl]-1-ethyl-1-phenylurea
CID 108879841
1-[1-(4-chlorophenoxy)ethyl]-3-[3-(dimethylamino)propyl]urea
CID 108879890
1,1-dibutyl-3-[1-(4-hydroxyphenoxy)ethyl]urea
CID 108871094
4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid
CID 108879787
ethyl 2-[1-(4-chlorophenoxy)ethylcarbamoylamino]acetate
CID 108880029
1-[1-(4-chlorophenoxy)ethyl]-3-(2-phenylethyl)urea
CID 108879758
N-[1-(4-chlorophenoxy)ethyl]-4-ethylpiperazine-1-carboxamide
CID 108879940
1-(2-hydroxyethyl)-1-methyl-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880655
N-[1-(4-chlorophenoxy)ethyl]-4-methylpiperazine-1-carboxamide
CID 108879830
1-[1-(4-chlorophenoxy)ethyl]-3-pyrimidin-2-ylurea
CID 108879855

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenoxy)ethyl]-1,1-bis(2-methylpropyl)urea?
The IUPAC name of 3-[1-(4-chlorophenoxy)ethyl]-1,1-bis(2-methylpropyl)urea (CID 108879958) is 3-[1-(4-chlorophenoxy)ethyl]-1,1-bis(2-methylpropyl)urea.
What is the SMILES notation for 3-[1-(4-chlorophenoxy)ethyl]-1,1-bis(2-methylpropyl)urea?
The canonical SMILES for 3-[1-(4-chlorophenoxy)ethyl]-1,1-bis(2-methylpropyl)urea is CC(C)CN(CC(C)C)C(=O)NC(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorophenoxy)ethyl]-1,1-bis(2-methylpropyl)urea?
The InChIKey is YFVXVLUJSZUFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O2/c1-12(2)10-20(11-13(3)4)17(21)19-14(5)22-16-8-6-15(18)7-9-16/h6-9,12-14H,10-11H2,1-5H3,(H,19,21).
What are the key properties of 3-[1-(4-chlorophenoxy)ethyl]-1,1-bis(2-methylpropyl)urea?
3-[1-(4-chlorophenoxy)ethyl]-1,1-bis(2-methylpropyl)urea has a molecular weight of 326.87 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenoxy)ethyl]-1,1-bis(2-methylpropyl)urea is sourced from PubChem (CID 108879958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).