methyl 4-[3-(N-carbamoyl-4-chloroanilino)propoxy]benzoate

C18H19ClN2O4 — CID 14882890

IUPACmethyl 4-[3-(N-carbamoyl-4-chloroanilino)propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCN(C(N)=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H19ClN2O4/c1-24-17(22)13-3-9-16(10-4-13)25-12-2-11-21(18(20)23)15-7-5-14(19)6-8-15/h3-10H,2,11-12H2,1H3,(H2,20,23)
InChIKeyNZWTYYXNJRCMAQ-UHFFFAOYSA-N
MW362.81 g/mol
LogP3.48
Rot. Bonds7

About methyl 4-[3-(N-carbamoyl-4-chloroanilino)propoxy]benzoate

methyl 4-[3-(N-carbamoyl-4-chloroanilino)propoxy]benzoate (PubChem CID 14882890) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is methyl 4-[3-(N-carbamoyl-4-chloroanilino)propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(N-carbamoyl-4-chloroanilino)propoxy]benzoate
PubChem CID14882890
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Namemethyl 4-[3-(N-carbamoyl-4-chloroanilino)propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCN(C(N)=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H19ClN2O4/c1-24-17(22)13-3-9-16(10-4-13)25-12-2-11-21(18(20)23)15-7-5-14(19)6-8-15/h3-10H,2,11-12H2,1H3,(H2,20,23)
InChIKeyNZWTYYXNJRCMAQ-UHFFFAOYSA-N
XLogP3.48
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-(4-chlorophenoxy)propyl-methylsulfonylamino]benzoate
CID 56539602
methyl 4-[3-[3-(N-carbamoylanilino)propyl-[2-(4-chlorophenyl)ethyl]amino]propyl]benzoate;hydroiodide
CID 173181184
methyl 4-[3-(diethylamino)propoxy]benzoate
CID 18508138
methyl 4-[2-[(4-chlorobenzoyl)amino]ethoxy]benzoate
CID 14097617
methyl 4-[2-(4-chloroanilino)ethoxy]benzoate
CID 15086593
methyl 4-[3-(4-chlorophenoxy)propanoylamino]benzoate
CID 108802931
ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
CID 21319306
methyl 4-[[2-[2-(4-chlorophenoxy)ethyl-methylamino]acetyl]amino]benzoate
CID 27250238
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
methyl 4-(4-propanoyloxybutoxy)benzoate
CID 58898433
methyl 2-[3-(4-chlorophenoxy)propyl-methylamino]acetate
CID 60670349
methyl 4-(4-oxopentoxy)benzoate
CID 67943009

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(N-carbamoyl-4-chloroanilino)propoxy]benzoate?
The IUPAC name of methyl 4-[3-(N-carbamoyl-4-chloroanilino)propoxy]benzoate (CID 14882890) is methyl 4-[3-(N-carbamoyl-4-chloroanilino)propoxy]benzoate.
What is the SMILES notation for methyl 4-[3-(N-carbamoyl-4-chloroanilino)propoxy]benzoate?
The canonical SMILES for methyl 4-[3-(N-carbamoyl-4-chloroanilino)propoxy]benzoate is COC(=O)c1ccc(OCCCN(C(N)=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[3-(N-carbamoyl-4-chloroanilino)propoxy]benzoate?
The InChIKey is NZWTYYXNJRCMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-24-17(22)13-3-9-16(10-4-13)25-12-2-11-21(18(20)23)15-7-5-14(19)6-8-15/h3-10H,2,11-12H2,1H3,(H2,20,23).
What are the key properties of methyl 4-[3-(N-carbamoyl-4-chloroanilino)propoxy]benzoate?
methyl 4-[3-(N-carbamoyl-4-chloroanilino)propoxy]benzoate has a molecular weight of 362.81 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(N-carbamoyl-4-chloroanilino)propoxy]benzoate is sourced from PubChem (CID 14882890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).