[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate

C25H30N2O4 — CID 108927299

IUPAC[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCC2CCN(C(=O)CCc3cccc(C)c3)CC2)c1
InChIInChI=1S/C25H30N2O4/c1-18-5-3-6-20(15-18)9-10-24(29)27-13-11-21(12-14-27)17-26-25(30)22-7-4-8-23(16-22)31-19(2)28/h3-8,15-16,21H,9-14,17H2,1-2H3,(H,26,30)
InChIKeyDNYCRYVVDYCUSU-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.52
Rot. Bonds7

About [3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate

[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate (PubChem CID 108927299) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is [3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
PubChem CID108927299
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCC2CCN(C(=O)CCc3cccc(C)c3)CC2)c1
InChIInChI=1S/C25H30N2O4/c1-18-5-3-6-20(15-18)9-10-24(29)27-13-11-21(12-14-27)17-26-25(30)22-7-4-8-23(16-22)31-19(2)28/h3-8,15-16,21H,9-14,17H2,1-2H3,(H,26,30)
InChIKeyDNYCRYVVDYCUSU-UHFFFAOYSA-N
XLogP3.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.52
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-[4-[3-(3-methylphenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926770
[3-[[1-[3-(3-chlorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108927499
[3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927347
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride
CID 119644243
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methylbenzamide
CID 108922106
[3-[[1-[(E)-3,4-dimethylpent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927383
[3-[4-[[(3,5-dimethoxybenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927052
[3-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927377
[3-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927152
[3-[[1-(2-methoxybenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927015
1-(4-benzoylpiperidin-1-yl)-3-(3-methylphenyl)propan-1-one
CID 51329229
N-[(1-acetylpiperidin-4-yl)methyl]-3-methoxybenzamide
CID 110736146

Frequently Asked Questions

What is the IUPAC name of [3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate (CID 108927299) is [3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCC2CCN(C(=O)CCc3cccc(C)c3)CC2)c1.
What is the InChIKey of [3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate?
The InChIKey is DNYCRYVVDYCUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-18-5-3-6-20(15-18)9-10-24(29)27-13-11-21(12-14-27)17-26-25(30)22-7-4-8-23(16-22)31-19(2)28/h3-8,15-16,21H,9-14,17H2,1-2H3,(H,26,30).
What are the key properties of [3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate?
[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate has a molecular weight of 422.53 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108927299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).