butyl 2-[3-(2-chlorophenoxy)propylcarbamoylamino]benzoate

C21H25ClN2O4 — CID 108883426

IUPACbutyl 2-[3-(2-chlorophenoxy)propylcarbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)NCCCOc1ccccc1Cl
InChIInChI=1S/C21H25ClN2O4/c1-2-3-14-28-20(25)16-9-4-6-11-18(16)24-21(26)23-13-8-15-27-19-12-7-5-10-17(19)22/h4-7,9-12H,2-3,8,13-15H2,1H3,(H2,23,24,26)
InChIKeyPQUCHOGFKGRHHR-UHFFFAOYSA-N
MW404.89 g/mol
LogP4.89
Rot. Bonds10

About butyl 2-[3-(2-chlorophenoxy)propylcarbamoylamino]benzoate

butyl 2-[3-(2-chlorophenoxy)propylcarbamoylamino]benzoate (PubChem CID 108883426) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is butyl 2-[3-(2-chlorophenoxy)propylcarbamoylamino]benzoate.

Molecular Properties

Compound Namebutyl 2-[3-(2-chlorophenoxy)propylcarbamoylamino]benzoate
PubChem CID108883426
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Namebutyl 2-[3-(2-chlorophenoxy)propylcarbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)NCCCOc1ccccc1Cl
InChIInChI=1S/C21H25ClN2O4/c1-2-3-14-28-20(25)16-9-4-6-11-18(16)24-21(26)23-13-8-15-27-19-12-7-5-10-17(19)22/h4-7,9-12H,2-3,8,13-15H2,1H3,(H2,23,24,26)
InChIKeyPQUCHOGFKGRHHR-UHFFFAOYSA-N
XLogP4.89
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 2-[3-(2-chlorophenoxy)propylcarbamoylamino]benzoate 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

butyl 2-(3-propoxypropylcarbamoylamino)benzoate
CID 3677749
butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate
CID 108881291
1-[3-(2-chlorophenoxy)propyl]-3-(2-ethoxyphenyl)urea
CID 108883575
butyl 2-[2-(2-ethoxyphenyl)ethylcarbamoylamino]benzoate
CID 3399689
butyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate
CID 3404417
1-(3-butoxypropyl)-3-(2-chlorophenyl)urea
CID 78793865
1-[3-(2-chlorophenoxy)propyl]-3-(2-propan-2-ylphenyl)urea
CID 108883342
1-[3-(2-chlorophenoxy)propyl]-3-naphthalen-1-ylurea
CID 108883534
2-O-[2-(2-chlorophenoxy)ethyl] 1-O-octyl benzene-1,2-dicarboxylate
CID 91731823
2-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline
CID 54801671
butyl 2-[[(E)-2-(2-chlorophenyl)ethenyl]carbamoylamino]benzoate
CID 108904666
butyl 2-(cyclopentylmethylcarbamoylamino)benzoate
CID 108902547

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-(2-chlorophenoxy)propylcarbamoylamino]benzoate?
The IUPAC name of butyl 2-[3-(2-chlorophenoxy)propylcarbamoylamino]benzoate (CID 108883426) is butyl 2-[3-(2-chlorophenoxy)propylcarbamoylamino]benzoate.
What is the SMILES notation for butyl 2-[3-(2-chlorophenoxy)propylcarbamoylamino]benzoate?
The canonical SMILES for butyl 2-[3-(2-chlorophenoxy)propylcarbamoylamino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)NCCCOc1ccccc1Cl.
What is the InChIKey of butyl 2-[3-(2-chlorophenoxy)propylcarbamoylamino]benzoate?
The InChIKey is PQUCHOGFKGRHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-2-3-14-28-20(25)16-9-4-6-11-18(16)24-21(26)23-13-8-15-27-19-12-7-5-10-17(19)22/h4-7,9-12H,2-3,8,13-15H2,1H3,(H2,23,24,26).
What are the key properties of butyl 2-[3-(2-chlorophenoxy)propylcarbamoylamino]benzoate?
butyl 2-[3-(2-chlorophenoxy)propylcarbamoylamino]benzoate has a molecular weight of 404.89 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-(2-chlorophenoxy)propylcarbamoylamino]benzoate is sourced from PubChem (CID 108883426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).