1-butyl-3-[1-(4-chlorophenoxy)ethyl]-1-methylurea

C14H21ClN2O2 — CID 108879927

IUPAC1-butyl-3-[1-(4-chlorophenoxy)ethyl]-1-methylurea
SMILESCCCCN(C)C(=O)NC(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C14H21ClN2O2/c1-4-5-10-17(3)14(18)16-11(2)19-13-8-6-12(15)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,16,18)
InChIKeySBCCNPJLYRYRAP-UHFFFAOYSA-N
MW284.79 g/mol
LogP3.51
Rot. Bonds6

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

1-butyl-3-[1-(4-chlorophenoxy)ethyl]-1-methylurea (PubChem CID 108879927) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 1-butyl-3-[1-(4-chlorophenoxy)ethyl]-1-methylurea.

Molecular Properties

Compound Name1-butyl-3-[1-(4-chlorophenoxy)ethyl]-1-methylurea
PubChem CID108879927
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name1-butyl-3-[1-(4-chlorophenoxy)ethyl]-1-methylurea
SMILESCCCCN(C)C(=O)NC(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C14H21ClN2O2/c1-4-5-10-17(3)14(18)16-11(2)19-13-8-6-12(15)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,16,18)
InChIKeySBCCNPJLYRYRAP-UHFFFAOYSA-N
XLogP3.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.51
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-(2-hydroxyethyl)-1-methyl-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880655
1,1-dibutyl-3-[1-(4-hydroxyphenoxy)ethyl]urea
CID 108871094
3-[1-(4-chlorophenoxy)ethyl]-1,1-bis(2-methylpropyl)urea
CID 108879958
3-[1-(4-chlorophenoxy)ethyl]-1-methyl-1-phenylurea
CID 108879857
1-[1-(4-chlorophenoxy)ethyl]-3-[3-(dimethylamino)propyl]urea
CID 108879890
3-[1-(4-chlorophenoxy)ethyl]-1-ethyl-1-phenylurea
CID 108879841
1-[3-(4-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-1-methylurea
CID 119068006
(2R)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]propanamide
CID 41368435
1-butyl-3-[1-(4-chlorophenyl)cyclopropyl]-1-methylurea
CID 113215456
1-butyl-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylurea
CID 112831917
4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid
CID 108879787
ethyl 2-[1-(4-chlorophenoxy)ethylcarbamoylamino]acetate
CID 108880029

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-(4-chlorophenoxy)ethyl]-1-methylurea?
The IUPAC name of 1-butyl-3-[1-(4-chlorophenoxy)ethyl]-1-methylurea (CID 108879927) is 1-butyl-3-[1-(4-chlorophenoxy)ethyl]-1-methylurea.
What is the SMILES notation for 1-butyl-3-[1-(4-chlorophenoxy)ethyl]-1-methylurea?
The canonical SMILES for 1-butyl-3-[1-(4-chlorophenoxy)ethyl]-1-methylurea is CCCCN(C)C(=O)NC(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 1-butyl-3-[1-(4-chlorophenoxy)ethyl]-1-methylurea?
The InChIKey is SBCCNPJLYRYRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-4-5-10-17(3)14(18)16-11(2)19-13-8-6-12(15)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,16,18).
What are the key properties of 1-butyl-3-[1-(4-chlorophenoxy)ethyl]-1-methylurea?
1-butyl-3-[1-(4-chlorophenoxy)ethyl]-1-methylurea has a molecular weight of 284.79 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(4-chlorophenoxy)ethyl]-1-methylurea is sourced from PubChem (CID 108879927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).