1-butan-2-yl-3-[2-(4-chlorophenoxy)ethyl]urea

C13H19ClN2O2 — CID 47216540

IUPAC1-butan-2-yl-3-[2-(4-chlorophenoxy)ethyl]urea
SMILESCCC(C)NC(=O)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C13H19ClN2O2/c1-3-10(2)16-13(17)15-8-9-18-12-6-4-11(14)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H2,15,16,17)
InChIKeyBDEXCLLUIHCQPK-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.82
Rot. Bonds6

About 1-butan-2-yl-3-[2-(4-chlorophenoxy)ethyl]urea

1-butan-2-yl-3-[2-(4-chlorophenoxy)ethyl]urea (PubChem CID 47216540) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(4-chlorophenoxy)ethyl]urea.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(4-chlorophenoxy)ethyl]urea
PubChem CID47216540
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name1-butan-2-yl-3-[2-(4-chlorophenoxy)ethyl]urea
SMILESCCC(C)NC(=O)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C13H19ClN2O2/c1-3-10(2)16-13(17)15-8-9-18-12-6-4-11(14)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H2,15,16,17)
InChIKeyBDEXCLLUIHCQPK-UHFFFAOYSA-N
XLogP2.82
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butan-2-yl-3-[2-(4-chlorophenoxy)ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-chlorophenoxy)ethyl]-3-(4-ethoxyphenyl)urea
CID 112970962
N-[2-(4-chlorophenoxy)ethyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111437978
(2S)-2-(carbamoylamino)-N-[2-(4-chlorophenoxy)ethyl]-3-methylbutanamide
CID 9297518
3-[2-(4-chlorophenoxy)ethyl]-1,1-diethylurea
CID 112970926
N-[2-(4-chlorophenoxy)ethyl]-2,2-dimethylpropanamide
CID 56922590
2-chloro-N-[(2S)-1-[2-(4-chlorophenoxy)ethylamino]-1-oxopropan-2-yl]benzamide
CID 40718205
N-[1-[2-(4-chlorophenoxy)ethylamino]-1-oxopropan-2-yl]benzamide
CID 78801175
1-butan-2-yl-3-(phenoxymethyl)urea
CID 108888781
ethyl N-[2-[4-(4-chlorophenoxy)phenoxy]ethyl]carbamate
CID 19881385
1-butan-2-yl-3-[4-(2-methoxyethoxy)phenyl]urea
CID 47202620
2-ethyl-N-[2-(4-propan-2-ylphenoxy)ethyl]butanamide
CID 113100320
4-[[2-(4-chlorophenoxy)ethylcarbamoylamino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 55740134

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(4-chlorophenoxy)ethyl]urea?
The IUPAC name of 1-butan-2-yl-3-[2-(4-chlorophenoxy)ethyl]urea (CID 47216540) is 1-butan-2-yl-3-[2-(4-chlorophenoxy)ethyl]urea.
What is the SMILES notation for 1-butan-2-yl-3-[2-(4-chlorophenoxy)ethyl]urea?
The canonical SMILES for 1-butan-2-yl-3-[2-(4-chlorophenoxy)ethyl]urea is CCC(C)NC(=O)NCCOc1ccc(Cl)cc1.
What is the InChIKey of 1-butan-2-yl-3-[2-(4-chlorophenoxy)ethyl]urea?
The InChIKey is BDEXCLLUIHCQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-3-10(2)16-13(17)15-8-9-18-12-6-4-11(14)5-7-12/h4-7,10H,3,8-9H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-butan-2-yl-3-[2-(4-chlorophenoxy)ethyl]urea?
1-butan-2-yl-3-[2-(4-chlorophenoxy)ethyl]urea has a molecular weight of 270.76 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[2-(4-chlorophenoxy)ethyl]urea is sourced from PubChem (CID 47216540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).