[2-[1-cyclopropylethyl-(4-methoxyphenyl)carbamoyl]phenyl] acetate

C21H23NO4 — CID 5003636

IUPAC[2-[1-cyclopropylethyl-(4-methoxyphenyl)carbamoyl]phenyl] acetate
SMILESCOc1ccc(N(C(=O)c2ccccc2OC(C)=O)C(C)C2CC2)cc1
InChIInChI=1S/C21H23NO4/c1-14(16-8-9-16)22(17-10-12-18(25-3)13-11-17)21(24)19-6-4-5-7-20(19)26-15(2)23/h4-7,10-14,16H,8-9H2,1-3H3
InChIKeyIMSNRPGKSZCGHS-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.07
Rot. Bonds6

About [2-[1-cyclopropylethyl-(4-methoxyphenyl)carbamoyl]phenyl] acetate

[2-[1-cyclopropylethyl-(4-methoxyphenyl)carbamoyl]phenyl] acetate (PubChem CID 5003636) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [2-[1-cyclopropylethyl-(4-methoxyphenyl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[1-cyclopropylethyl-(4-methoxyphenyl)carbamoyl]phenyl] acetate
PubChem CID5003636
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[2-[1-cyclopropylethyl-(4-methoxyphenyl)carbamoyl]phenyl] acetate
SMILESCOc1ccc(N(C(=O)c2ccccc2OC(C)=O)C(C)C2CC2)cc1
InChIInChI=1S/C21H23NO4/c1-14(16-8-9-16)22(17-10-12-18(25-3)13-11-17)21(24)19-6-4-5-7-20(19)26-15(2)23/h4-7,10-14,16H,8-9H2,1-3H3
InChIKeyIMSNRPGKSZCGHS-UHFFFAOYSA-N
XLogP4.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-cyclopropylethyl-(4-methoxyphenyl)carbamoyl]phenyl] acetate?
The IUPAC name of [2-[1-cyclopropylethyl-(4-methoxyphenyl)carbamoyl]phenyl] acetate (CID 5003636) is [2-[1-cyclopropylethyl-(4-methoxyphenyl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[1-cyclopropylethyl-(4-methoxyphenyl)carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[1-cyclopropylethyl-(4-methoxyphenyl)carbamoyl]phenyl] acetate is COc1ccc(N(C(=O)c2ccccc2OC(C)=O)C(C)C2CC2)cc1.
What is the InChIKey of [2-[1-cyclopropylethyl-(4-methoxyphenyl)carbamoyl]phenyl] acetate?
The InChIKey is IMSNRPGKSZCGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14(16-8-9-16)22(17-10-12-18(25-3)13-11-17)21(24)19-6-4-5-7-20(19)26-15(2)23/h4-7,10-14,16H,8-9H2,1-3H3.
What are the key properties of [2-[1-cyclopropylethyl-(4-methoxyphenyl)carbamoyl]phenyl] acetate?
[2-[1-cyclopropylethyl-(4-methoxyphenyl)carbamoyl]phenyl] acetate has a molecular weight of 353.42 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-cyclopropylethyl-(4-methoxyphenyl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 5003636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).