3-[2-(4-chlorophenoxy)ethyl]-1-(1-cyclopropylethyl)-1-methylurea

C15H21ClN2O2 — CID 87000163

IUPAC3-[2-(4-chlorophenoxy)ethyl]-1-(1-cyclopropylethyl)-1-methylurea
SMILESCC(C1CC1)N(C)C(=O)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2O2/c1-11(12-3-4-12)18(2)15(19)17-9-10-20-14-7-5-13(16)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,17,19)
InChIKeyXZWNNAFIRJEJLY-UHFFFAOYSA-N
MW296.80 g/mol
LogP3.16
Rot. Bonds6

About 3-[2-(4-chlorophenoxy)ethyl]-1-(1-cyclopropylethyl)-1-methylurea

3-[2-(4-chlorophenoxy)ethyl]-1-(1-cyclopropylethyl)-1-methylurea (PubChem CID 87000163) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)ethyl]-1-(1-cyclopropylethyl)-1-methylurea.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)ethyl]-1-(1-cyclopropylethyl)-1-methylurea
PubChem CID87000163
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name3-[2-(4-chlorophenoxy)ethyl]-1-(1-cyclopropylethyl)-1-methylurea
SMILESCC(C1CC1)N(C)C(=O)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2O2/c1-11(12-3-4-12)18(2)15(19)17-9-10-20-14-7-5-13(16)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,17,19)
InChIKeyXZWNNAFIRJEJLY-UHFFFAOYSA-N
XLogP3.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-chlorophenoxy)ethyl]-1,1-diethylurea
CID 112970926
3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 95152617
N-[2-(4-chlorophenoxy)ethyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111437978
1-(1-cyclopropylethyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea
CID 87006788
(2S)-2-(carbamoylamino)-N-[2-(4-chlorophenoxy)ethyl]-3-methylbutanamide
CID 9297518
1-butan-2-yl-3-[2-(4-chlorophenoxy)ethyl]urea
CID 47216540
N-[2-(4-chlorophenoxy)ethyl]-3-piperidin-3-ylbutanamide
CID 119690043
4-[[2-(4-chlorophenoxy)ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 55740134
N-[2-(4-chlorophenoxy)ethyl]-2,2-dimethylpropanamide
CID 56922590
N-[1-[2-(4-chlorophenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 134014648
ethyl N-[2-[4-(4-chlorophenoxy)phenoxy]ethyl]carbamate
CID 19881385
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
CID 112972547

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)ethyl]-1-(1-cyclopropylethyl)-1-methylurea?
The IUPAC name of 3-[2-(4-chlorophenoxy)ethyl]-1-(1-cyclopropylethyl)-1-methylurea (CID 87000163) is 3-[2-(4-chlorophenoxy)ethyl]-1-(1-cyclopropylethyl)-1-methylurea.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)ethyl]-1-(1-cyclopropylethyl)-1-methylurea?
The canonical SMILES for 3-[2-(4-chlorophenoxy)ethyl]-1-(1-cyclopropylethyl)-1-methylurea is CC(C1CC1)N(C)C(=O)NCCOc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenoxy)ethyl]-1-(1-cyclopropylethyl)-1-methylurea?
The InChIKey is XZWNNAFIRJEJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-11(12-3-4-12)18(2)15(19)17-9-10-20-14-7-5-13(16)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,17,19).
What are the key properties of 3-[2-(4-chlorophenoxy)ethyl]-1-(1-cyclopropylethyl)-1-methylurea?
3-[2-(4-chlorophenoxy)ethyl]-1-(1-cyclopropylethyl)-1-methylurea has a molecular weight of 296.80 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)ethyl]-1-(1-cyclopropylethyl)-1-methylurea is sourced from PubChem (CID 87000163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).