tert-butyl N-[3-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propyl]carbamate

C18H36N3O2+ — CID 68908951

IUPACtert-butyl N-[3-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[N+]1(C2CCNCC2)CCCCC1
InChIInChI=1S/C18H35N3O2/c1-18(2,3)23-17(22)20-10-7-15-21(13-5-4-6-14-21)16-8-11-19-12-9-16/h16,19H,4-15H2,1-3H3/p+1
InChIKeyIWYGSEPAPNMZDU-UHFFFAOYSA-O
MW326.50 g/mol
LogP2.65
Rot. Bonds5

About tert-butyl N-[3-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propyl]carbamate

tert-butyl N-[3-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propyl]carbamate (PubChem CID 68908951) has the molecular formula C18H36N3O2+ and a molecular weight of 326.50 g/mol. Its IUPAC name is tert-butyl N-[3-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propyl]carbamate
PubChem CID68908951
Molecular FormulaC18H36N3O2+
Molecular Weight326.50 g/mol
Exact Mass326.28
IUPAC Nametert-butyl N-[3-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[N+]1(C2CCNCC2)CCCCC1
InChIInChI=1S/C18H35N3O2/c1-18(2,3)23-17(22)20-10-7-15-21(13-5-4-6-14-21)16-8-11-19-12-9-16/h16,19H,4-15H2,1-3H3/p+1
InChIKeyIWYGSEPAPNMZDU-UHFFFAOYSA-O
XLogP2.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.50
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl 4-(methylamino)piperidine-1-carboxylate
CID 15380702
4-Amino-1-Boc-piperidine
CID 1268291
4-(N-Boc-amino)piperidine
CID 723833
4-N-Boc-4-N-Methyl-aminopiperidine
CID 2756806
tert-Butyl 4-(cyclopropylamino)piperidine-1-carboxylate
CID 2769591
rac-tert-butyl N-[(3S,5R)-5-{[(tert-butoxy)carbonyl]amino}piperidin-3-yl]carbamate
CID 21103719
tert-butyl N-(cyclopropylmethyl)-N-(piperidin-4-yl)carbamate
CID 50986369
1,1-Dimethylethyl 4-(formylamino)-1-piperidinecarboxylate
CID 87225995
Tert-butyl 4-[(1-tert-butoxycarbonyl-4-piperidyl)carbamoylamino]piperidine-1-carboxylate
CID 392872
tert-Butyl 4-(piperidin-4-yl)piperazine-1-carboxylate
CID 17750356
tert-Butyl 4-(piperazin-1-yl)piperidine-1-carboxylate--hydrogen chloride (1/1)
CID 17750357
tert-Butyl 4-(piperazin-1-yl)piperidine-1-carboxylate
CID 17750358

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propyl]carbamate (CID 68908951) is tert-butyl N-[3-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propyl]carbamate is CC(C)(C)OC(=O)NCCC[N+]1(C2CCNCC2)CCCCC1.
What is the InChIKey of tert-butyl N-[3-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propyl]carbamate?
The InChIKey is IWYGSEPAPNMZDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H35N3O2/c1-18(2,3)23-17(22)20-10-7-15-21(13-5-4-6-14-21)16-8-11-19-12-9-16/h16,19H,4-15H2,1-3H3/p+1.
What are the key properties of tert-butyl N-[3-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propyl]carbamate?
tert-butyl N-[3-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propyl]carbamate has a molecular weight of 326.50 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propyl]carbamate is sourced from PubChem (CID 68908951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).