[4-[4-[[3-(3-chlorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate

C25H29ClN2O5 — CID 108930194

IUPAC[4-[4-[[3-(3-chlorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCC(CNC(=O)CCc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C25H29ClN2O5/c1-2-32-25(31)33-22-9-7-20(8-10-22)24(30)28-14-12-19(13-15-28)17-27-23(29)11-6-18-4-3-5-21(26)16-18/h3-5,7-10,16,19H,2,6,11-15,17H2,1H3,(H,27,29)
InChIKeyZXBUOHIOWFYZNW-UHFFFAOYSA-N
MW472.97 g/mol
LogP4.48
Rot. Bonds8

About [4-[4-[[3-(3-chlorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate

[4-[4-[[3-(3-chlorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate (PubChem CID 108930194) has the molecular formula C25H29ClN2O5 and a molecular weight of 472.97 g/mol. Its IUPAC name is [4-[4-[[3-(3-chlorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[4-[[3-(3-chlorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate
PubChem CID108930194
Molecular FormulaC25H29ClN2O5
Molecular Weight472.97 g/mol
Exact Mass472.18
IUPAC Name[4-[4-[[3-(3-chlorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCC(CNC(=O)CCc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C25H29ClN2O5/c1-2-32-25(31)33-22-9-7-20(8-10-22)24(30)28-14-12-19(13-15-28)17-27-23(29)11-6-18-4-3-5-21(26)16-18/h3-5,7-10,16,19H,2,6,11-15,17H2,1H3,(H,27,29)
InChIKeyZXBUOHIOWFYZNW-UHFFFAOYSA-N
XLogP4.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl [4-[4-[[3-(4-methylphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108930096
[4-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108930100
ethyl [4-[4-[3-(3-methylphenyl)propanoylamino]piperidine-1-carbonyl]phenyl] carbonate
CID 108930457
[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108929937
[4-[4-[[(2-cyclohexylacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108930208
ethyl [4-[4-[[[2-(2-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108930156
3-(3-chlorophenyl)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]propanamide
CID 108922236
ethyl [4-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108929904
ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate
CID 108929592
ethyl [4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930107
[4-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931073
ethyl [4-[4-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108930212

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[3-(3-chlorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[4-[[3-(3-chlorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate (CID 108930194) is [4-[4-[[3-(3-chlorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[4-[[3-(3-chlorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[4-[[3-(3-chlorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCC(CNC(=O)CCc3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of [4-[4-[[3-(3-chlorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate?
The InChIKey is ZXBUOHIOWFYZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O5/c1-2-32-25(31)33-22-9-7-20(8-10-22)24(30)28-14-12-19(13-15-28)17-27-23(29)11-6-18-4-3-5-21(26)16-18/h3-5,7-10,16,19H,2,6,11-15,17H2,1H3,(H,27,29).
What are the key properties of [4-[4-[[3-(3-chlorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate?
[4-[4-[[3-(3-chlorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate has a molecular weight of 472.97 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[3-(3-chlorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108930194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).