tert-butyl 3-[5-(N-propanoylanilino)pentyl]piperidine-1-carboxylate

C24H38N2O3 — CID 142167427

IUPACtert-butyl 3-[5-(N-propanoylanilino)pentyl]piperidine-1-carboxylate
SMILESCCC(=O)N(CCCCCC1CCCN(C(=O)OC(C)(C)C)C1)c1ccccc1
InChIInChI=1S/C24H38N2O3/c1-5-22(27)26(21-15-9-6-10-16-21)18-11-7-8-13-20-14-12-17-25(19-20)23(28)29-24(2,3)4/h6,9-10,15-16,20H,5,7-8,11-14,17-19H2,1-4H3
InChIKeyMDYHYORAHKXDAJ-UHFFFAOYSA-N
MW402.58 g/mol
LogP5.64
Rot. Bonds8

About tert-butyl 3-[5-(N-propanoylanilino)pentyl]piperidine-1-carboxylate

tert-butyl 3-[5-(N-propanoylanilino)pentyl]piperidine-1-carboxylate (PubChem CID 142167427) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is tert-butyl 3-[5-(N-propanoylanilino)pentyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(N-propanoylanilino)pentyl]piperidine-1-carboxylate
PubChem CID142167427
Molecular FormulaC24H38N2O3
Molecular Weight402.58 g/mol
Exact Mass402.29
IUPAC Nametert-butyl 3-[5-(N-propanoylanilino)pentyl]piperidine-1-carboxylate
SMILESCCC(=O)N(CCCCCC1CCCN(C(=O)OC(C)(C)C)C1)c1ccccc1
InChIInChI=1S/C24H38N2O3/c1-5-22(27)26(21-15-9-6-10-16-21)18-11-7-8-13-20-14-12-17-25(19-20)23(28)29-24(2,3)4/h6,9-10,15-16,20H,5,7-8,11-14,17-19H2,1-4H3
InChIKeyMDYHYORAHKXDAJ-UHFFFAOYSA-N
XLogP5.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[3-(3-ethoxyquinoxalin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97177775
tert-butyl 3-(3-pyridin-2-yloxypropyl)piperidine-1-carboxylate
CID 71631003
tert-butyl 3-(3-aminopropyl)piperidine-1-carboxylate
CID 68857542
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824
benzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate
CID 20598087
tert-butyl 4-[2-(N-ethylanilino)-2-oxoethyl]piperidine-1-carboxylate
CID 52775607
tert-butyl (3S)-3-[3-(2-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 97172013
tert-butyl (3S)-3-[3-[(3-hydroxy-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
CID 97172035
tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate
CID 10088547
tert-butyl 3-[3-(1,3-benzothiazol-2-yloxy)propyl]piperidine-1-carboxylate
CID 71631021
tert-butyl 3-[3-[3-(cyclopropylamino)quinoxalin-2-yl]oxypropyl]piperidine-1-carboxylate
CID 71631018

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(N-propanoylanilino)pentyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-(N-propanoylanilino)pentyl]piperidine-1-carboxylate (CID 142167427) is tert-butyl 3-[5-(N-propanoylanilino)pentyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(N-propanoylanilino)pentyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(N-propanoylanilino)pentyl]piperidine-1-carboxylate is CCC(=O)N(CCCCCC1CCCN(C(=O)OC(C)(C)C)C1)c1ccccc1.
What is the InChIKey of tert-butyl 3-[5-(N-propanoylanilino)pentyl]piperidine-1-carboxylate?
The InChIKey is MDYHYORAHKXDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O3/c1-5-22(27)26(21-15-9-6-10-16-21)18-11-7-8-13-20-14-12-17-25(19-20)23(28)29-24(2,3)4/h6,9-10,15-16,20H,5,7-8,11-14,17-19H2,1-4H3.
What are the key properties of tert-butyl 3-[5-(N-propanoylanilino)pentyl]piperidine-1-carboxylate?
tert-butyl 3-[5-(N-propanoylanilino)pentyl]piperidine-1-carboxylate has a molecular weight of 402.58 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(N-propanoylanilino)pentyl]piperidine-1-carboxylate is sourced from PubChem (CID 142167427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).