[3-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] acetate

C19H25ClN2O4 — CID 108559036

IUPAC[3-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NC2CCN(C(=O)C(C)(C)CCl)CC2)c1
InChIInChI=1S/C19H25ClN2O4/c1-13(23)26-16-6-4-5-14(11-16)17(24)21-15-7-9-22(10-8-15)18(25)19(2,3)12-20/h4-6,11,15H,7-10,12H2,1-3H3,(H,21,24)
InChIKeyVDQBHOUODUXKKQ-UHFFFAOYSA-N
MW380.87 g/mol
LogP2.60
Rot. Bonds5

About [3-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] acetate

[3-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] acetate (PubChem CID 108559036) has the molecular formula C19H25ClN2O4 and a molecular weight of 380.87 g/mol. Its IUPAC name is [3-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] acetate
PubChem CID108559036
Molecular FormulaC19H25ClN2O4
Molecular Weight380.87 g/mol
Exact Mass380.15
IUPAC Name[3-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NC2CCN(C(=O)C(C)(C)CCl)CC2)c1
InChIInChI=1S/C19H25ClN2O4/c1-13(23)26-16-6-4-5-14(11-16)17(24)21-15-7-9-22(10-8-15)18(25)19(2,3)12-20/h4-6,11,15H,7-10,12H2,1-3H3,(H,21,24)
InChIKeyVDQBHOUODUXKKQ-UHFFFAOYSA-N
XLogP2.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enyl 4-[(3-acetyloxybenzoyl)amino]piperidine-1-carboxylate
CID 108559049
[3-[4-[(3-methylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108555308
[3-[[1-(2-cyclohexylacetyl)piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108927513
N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-methoxybenzamide
CID 110819864
[3-[[1-[(E)-3-cyclopropylbut-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108927579
[3-[[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108548503
[3-[[1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108927489
[3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108548568
[3-[[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108927499
[3-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]carbamoyl]phenyl] acetate
CID 108559052
[3-[[1-[2-(2-ethoxyphenoxy)acetyl]piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108548529
[3-[4-[(4-phenylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108549433

Frequently Asked Questions

What is the IUPAC name of [3-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] acetate (CID 108559036) is [3-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NC2CCN(C(=O)C(C)(C)CCl)CC2)c1.
What is the InChIKey of [3-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] acetate?
The InChIKey is VDQBHOUODUXKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O4/c1-13(23)26-16-6-4-5-14(11-16)17(24)21-15-7-9-22(10-8-15)18(25)19(2,3)12-20/h4-6,11,15H,7-10,12H2,1-3H3,(H,21,24).
What are the key properties of [3-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] acetate?
[3-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] acetate has a molecular weight of 380.87 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-(3-chloro-2,2-dimethylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108559036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).