[3-[[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate

C23H25ClN2O4 — CID 108927499

IUPAC[3-[[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NC2CCN(C(=O)CCc3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C23H25ClN2O4/c1-16(27)30-21-7-3-5-18(15-21)23(29)25-20-10-12-26(13-11-20)22(28)9-8-17-4-2-6-19(24)14-17/h2-7,14-15,20H,8-13H2,1H3,(H,25,29)
InChIKeyQYZIKYDSHGYNRC-UHFFFAOYSA-N
MW428.92 g/mol
LogP3.62
Rot. Bonds6

About [3-[[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate

[3-[[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate (PubChem CID 108927499) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is [3-[[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate
PubChem CID108927499
Molecular FormulaC23H25ClN2O4
Molecular Weight428.92 g/mol
Exact Mass428.15
IUPAC Name[3-[[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NC2CCN(C(=O)CCc3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C23H25ClN2O4/c1-16(27)30-21-7-3-5-18(15-21)23(29)25-20-10-12-26(13-11-20)22(28)9-8-17-4-2-6-19(24)14-17/h2-7,14-15,20H,8-13H2,1H3,(H,25,29)
InChIKeyQYZIKYDSHGYNRC-UHFFFAOYSA-N
XLogP3.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108927489
N-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]benzamide
CID 24575446
[3-[[1-(2-cyclohexylacetyl)piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108927513
[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927299
[3-[[1-[2-(4-propylphenoxy)acetyl]piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108548532
[3-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108559036
N-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]-3-hydroxybenzamide
CID 108558340
N-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]pyridine-3-carboxamide
CID 47836658
[3-[[1-[2-(2-ethoxyphenoxy)acetyl]piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108548529
prop-2-enyl 4-[(3-acetyloxybenzoyl)amino]piperidine-1-carboxylate
CID 108559049
[3-[4-[(3-methylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108555308
N-[1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
CID 108924893

Frequently Asked Questions

What is the IUPAC name of [3-[[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate (CID 108927499) is [3-[[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NC2CCN(C(=O)CCc3cccc(Cl)c3)CC2)c1.
What is the InChIKey of [3-[[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate?
The InChIKey is QYZIKYDSHGYNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-16(27)30-21-7-3-5-18(15-21)23(29)25-20-10-12-26(13-11-20)22(28)9-8-17-4-2-6-19(24)14-17/h2-7,14-15,20H,8-13H2,1H3,(H,25,29).
What are the key properties of [3-[[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate?
[3-[[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate has a molecular weight of 428.92 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108927499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).