tert-butyl 4-[3-(2-anilinophenyl)-3-oxopropyl]piperidine-1-carboxylate

C25H32N2O3 — CID 58504041

IUPACtert-butyl 4-[3-(2-anilinophenyl)-3-oxopropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCC(=O)c2ccccc2Nc2ccccc2)CC1
InChIInChI=1S/C25H32N2O3/c1-25(2,3)30-24(29)27-17-15-19(16-18-27)13-14-23(28)21-11-7-8-12-22(21)26-20-9-5-4-6-10-20/h4-12,19,26H,13-18H2,1-3H3
InChIKeyVTGGNPHNNGWACG-UHFFFAOYSA-N
MW408.54 g/mol
LogP6.04
Rot. Bonds6

About tert-butyl 4-[3-(2-anilinophenyl)-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-(2-anilinophenyl)-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 58504041) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is tert-butyl 4-[3-(2-anilinophenyl)-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2-anilinophenyl)-3-oxopropyl]piperidine-1-carboxylate
PubChem CID58504041
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Nametert-butyl 4-[3-(2-anilinophenyl)-3-oxopropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCC(=O)c2ccccc2Nc2ccccc2)CC1
InChIInChI=1S/C25H32N2O3/c1-25(2,3)30-24(29)27-17-15-19(16-18-27)13-14-23(28)21-11-7-8-12-22(21)26-20-9-5-4-6-10-20/h4-12,19,26H,13-18H2,1-3H3
InChIKeyVTGGNPHNNGWACG-UHFFFAOYSA-N
XLogP6.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
CID 97057064
tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate
CID 126805389
tert-butyl 4-(2-benzoyloxy-2,2-dideuterioethyl)piperidine-1-carboxylate
CID 155269118
tert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate
CID 138620623
tert-butyl 4-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]piperidine-1-carboxylate
CID 103730296
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2-anilinophenyl)-3-oxopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2-anilinophenyl)-3-oxopropyl]piperidine-1-carboxylate (CID 58504041) is tert-butyl 4-[3-(2-anilinophenyl)-3-oxopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2-anilinophenyl)-3-oxopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2-anilinophenyl)-3-oxopropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCC(=O)c2ccccc2Nc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[3-(2-anilinophenyl)-3-oxopropyl]piperidine-1-carboxylate?
The InChIKey is VTGGNPHNNGWACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-25(2,3)30-24(29)27-17-15-19(16-18-27)13-14-23(28)21-11-7-8-12-22(21)26-20-9-5-4-6-10-20/h4-12,19,26H,13-18H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(2-anilinophenyl)-3-oxopropyl]piperidine-1-carboxylate?
tert-butyl 4-[3-(2-anilinophenyl)-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2-anilinophenyl)-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 58504041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).