[3-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]phenyl] acetate

C17H17ClN2O5 — CID 108865332

IUPAC[3-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]phenyl] acetate
SMILESCOc1cc(NC(=O)Nc2cccc(OC(C)=O)c2)c(OC)cc1Cl
InChIInChI=1S/C17H17ClN2O5/c1-10(21)25-12-6-4-5-11(7-12)19-17(22)20-14-9-15(23-2)13(18)8-16(14)24-3/h4-9H,1-3H3,(H2,19,20,22)
InChIKeyQJXZUPPFEGBWBJ-UHFFFAOYSA-N
MW364.79 g/mol
LogP3.93
Rot. Bonds5

About [3-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]phenyl] acetate

[3-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]phenyl] acetate (PubChem CID 108865332) has the molecular formula C17H17ClN2O5 and a molecular weight of 364.79 g/mol. Its IUPAC name is [3-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]phenyl] acetate.

Molecular Properties

Compound Name[3-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]phenyl] acetate
PubChem CID108865332
Molecular FormulaC17H17ClN2O5
Molecular Weight364.79 g/mol
Exact Mass364.08
IUPAC Name[3-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]phenyl] acetate
SMILESCOc1cc(NC(=O)Nc2cccc(OC(C)=O)c2)c(OC)cc1Cl
InChIInChI=1S/C17H17ClN2O5/c1-10(21)25-12-6-4-5-11(7-12)19-17(22)20-14-9-15(23-2)13(18)8-16(14)24-3/h4-9H,1-3H3,(H2,19,20,22)
InChIKeyQJXZUPPFEGBWBJ-UHFFFAOYSA-N
XLogP3.93
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]phenyl]acetamide
CID 108992307
1-(4-acetylphenyl)-3-(4-chloro-2,5-dimethoxyphenyl)urea
CID 17270458
[3-[(2-hydroxyphenyl)carbamoylamino]phenyl] acetate
CID 108865153
1-(4-bromophenyl)-3-(4-chloro-2,5-dimethoxyphenyl)urea
CID 108869311
1-(4-chloro-2,5-dimethoxyphenyl)-3-(4-methoxy-2-methylphenyl)urea
CID 46860261
[3-[(2-bromophenyl)carbamoylamino]phenyl] acetate
CID 108865321
1-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-chlorophenyl)methyl]urea
CID 52594568
[3-[(2,4-dimethylphenyl)carbamoylamino]phenyl] acetate
CID 108865160
[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl] acetate
CID 108865068
N-(4-chloro-2,5-dimethoxyphenyl)-2-(3-methoxyphenoxy)propanamide
CID 19203937
1-amino-3-(4-chloro-2,5-dimethoxyphenyl)urea
CID 43163908
[3-[(4-phenoxyphenyl)carbamoylamino]phenyl] acetate
CID 108865140

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]phenyl] acetate?
The IUPAC name of [3-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]phenyl] acetate (CID 108865332) is [3-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]phenyl] acetate.
What is the SMILES notation for [3-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]phenyl] acetate?
The canonical SMILES for [3-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]phenyl] acetate is COc1cc(NC(=O)Nc2cccc(OC(C)=O)c2)c(OC)cc1Cl.
What is the InChIKey of [3-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]phenyl] acetate?
The InChIKey is QJXZUPPFEGBWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5/c1-10(21)25-12-6-4-5-11(7-12)19-17(22)20-14-9-15(23-2)13(18)8-16(14)24-3/h4-9H,1-3H3,(H2,19,20,22).
What are the key properties of [3-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]phenyl] acetate?
[3-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]phenyl] acetate has a molecular weight of 364.79 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chloro-2,5-dimethoxyphenyl)carbamoylamino]phenyl] acetate is sourced from PubChem (CID 108865332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).