ethyl N-[3-(4-chlorobenzoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamate

C22H25ClN2O3 — CID 13105507

IUPACethyl N-[3-(4-chlorobenzoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(N2CCC(C)CC2)c(C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H25ClN2O3/c1-3-28-22(27)24-18-8-9-20(25-12-10-15(2)11-13-25)19(14-18)21(26)16-4-6-17(23)7-5-16/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,27)
InChIKeyMJVQGDCOEQQZCL-UHFFFAOYSA-N
MW400.91 g/mol
LogP5.38
Rot. Bonds5

About ethyl N-[3-(4-chlorobenzoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamate

ethyl N-[3-(4-chlorobenzoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamate (PubChem CID 13105507) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is ethyl N-[3-(4-chlorobenzoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(4-chlorobenzoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamate
PubChem CID13105507
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Nameethyl N-[3-(4-chlorobenzoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(N2CCC(C)CC2)c(C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H25ClN2O3/c1-3-28-22(27)24-18-8-9-20(25-12-10-15(2)11-13-25)19(14-18)21(26)16-4-6-17(23)7-5-16/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,27)
InChIKeyMJVQGDCOEQQZCL-UHFFFAOYSA-N
XLogP5.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.91
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(4-chlorobenzoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamate?
The IUPAC name of ethyl N-[3-(4-chlorobenzoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamate (CID 13105507) is ethyl N-[3-(4-chlorobenzoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-(4-chlorobenzoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamate?
The canonical SMILES for ethyl N-[3-(4-chlorobenzoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamate is CCOC(=O)Nc1ccc(N2CCC(C)CC2)c(C(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of ethyl N-[3-(4-chlorobenzoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamate?
The InChIKey is MJVQGDCOEQQZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-3-28-22(27)24-18-8-9-20(25-12-10-15(2)11-13-25)19(14-18)21(26)16-4-6-17(23)7-5-16/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,27).
What are the key properties of ethyl N-[3-(4-chlorobenzoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamate?
ethyl N-[3-(4-chlorobenzoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamate has a molecular weight of 400.91 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(4-chlorobenzoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamate is sourced from PubChem (CID 13105507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).