tert-butyl N-(1-ethylpiperidin-4-yl)-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-4-ylcarbamate;1,4-diethylpiperidine

C33H67N5O4 — CID 159317255

IUPACtert-butyl N-(1-ethylpiperidin-4-yl)-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-4-ylcarbamate;1,4-diethylpiperidine
SMILESCCC1CCN(CC)CC1.CCN1CCC(N(C)C(=O)OC(C)(C)C)CC1.CN(C(=O)OC(C)(C)C)C1CCNCC1
InChIInChI=1S/C13H26N2O2.C11H22N2O2.C9H19N/c1-6-15-9-7-11(8-10-15)14(5)12(16)17-13(2,3)4;1-11(2,3)15-10(14)13(4)9-5-7-12-8-6-9;1-3-9-5-7-10(4-2)8-6-9/h11H,6-10H2,1-5H3;9,12H,5-8H2,1-4H3;9H,3-8H2,1-2H3
InChIKeyLDHIRZDESYRCES-UHFFFAOYSA-N
MW597.93 g/mol
LogP6.07
Rot. Bonds5

About tert-butyl N-(1-ethylpiperidin-4-yl)-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-4-ylcarbamate;1,4-diethylpiperidine

tert-butyl N-(1-ethylpiperidin-4-yl)-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-4-ylcarbamate;1,4-diethylpiperidine (PubChem CID 159317255) has the molecular formula C33H67N5O4 and a molecular weight of 597.93 g/mol. Its IUPAC name is tert-butyl N-(1-ethylpiperidin-4-yl)-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-4-ylcarbamate;1,4-diethylpiperidine.

Molecular Properties

Compound Nametert-butyl N-(1-ethylpiperidin-4-yl)-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-4-ylcarbamate;1,4-diethylpiperidine
PubChem CID159317255
Molecular FormulaC33H67N5O4
Molecular Weight597.93 g/mol
Exact Mass597.52
IUPAC Nametert-butyl N-(1-ethylpiperidin-4-yl)-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-4-ylcarbamate;1,4-diethylpiperidine
SMILESCCC1CCN(CC)CC1.CCN1CCC(N(C)C(=O)OC(C)(C)C)CC1.CN(C(=O)OC(C)(C)C)C1CCNCC1
InChIInChI=1S/C13H26N2O2.C11H22N2O2.C9H19N/c1-6-15-9-7-11(8-10-15)14(5)12(16)17-13(2,3)4;1-11(2,3)15-10(14)13(4)9-5-7-12-8-6-9;1-3-9-5-7-10(4-2)8-6-9/h11H,6-10H2,1-5H3;9,12H,5-8H2,1-4H3;9H,3-8H2,1-2H3
InChIKeyLDHIRZDESYRCES-UHFFFAOYSA-N
XLogP6.07
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.93
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 159310433
Tert-butyl 4-[1-(3,3-difluoropiperidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 176107078
Tert-butyl 9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 176107155
tert-butyl 9-[(4S)-3,3-difluoropiperidin-4-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 176107236
Tert-butyl 4-[[1-(3,3-difluoropiperidin-4-yl)piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 176107324
tert-butyl 9-[(4R)-3,3-difluoropiperidin-4-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 176107325
tert-butyl 4-[[1-[(4S)-3,3-difluoropiperidin-4-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 176107412
tert-butyl 4-[[1-[(4R)-3,3-difluoropiperidin-4-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 176107445
Ditert-butyl 2-methyl-1,4,9-triazaspiro[5.5]undecane-4,9-dicarboxylate
CID 134851747
CID 176559683
CID 176559683
4-(t-Butoxycarbonylamino)-1-(4-piperidinylmethyl)piperidine
CID 12986154
N,N-bis[(1-tert-butoxycarbonyl-4-piperidinyl)methyl]amine
CID 18770462

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-ethylpiperidin-4-yl)-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-4-ylcarbamate;1,4-diethylpiperidine?
The IUPAC name of tert-butyl N-(1-ethylpiperidin-4-yl)-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-4-ylcarbamate;1,4-diethylpiperidine (CID 159317255) is tert-butyl N-(1-ethylpiperidin-4-yl)-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-4-ylcarbamate;1,4-diethylpiperidine.
What is the SMILES notation for tert-butyl N-(1-ethylpiperidin-4-yl)-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-4-ylcarbamate;1,4-diethylpiperidine?
The canonical SMILES for tert-butyl N-(1-ethylpiperidin-4-yl)-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-4-ylcarbamate;1,4-diethylpiperidine is CCC1CCN(CC)CC1.CCN1CCC(N(C)C(=O)OC(C)(C)C)CC1.CN(C(=O)OC(C)(C)C)C1CCNCC1.
What is the InChIKey of tert-butyl N-(1-ethylpiperidin-4-yl)-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-4-ylcarbamate;1,4-diethylpiperidine?
The InChIKey is LDHIRZDESYRCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2.C11H22N2O2.C9H19N/c1-6-15-9-7-11(8-10-15)14(5)12(16)17-13(2,3)4;1-11(2,3)15-10(14)13(4)9-5-7-12-8-6-9;1-3-9-5-7-10(4-2)8-6-9/h11H,6-10H2,1-5H3;9,12H,5-8H2,1-4H3;9H,3-8H2,1-2H3.
What are the key properties of tert-butyl N-(1-ethylpiperidin-4-yl)-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-4-ylcarbamate;1,4-diethylpiperidine?
tert-butyl N-(1-ethylpiperidin-4-yl)-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-4-ylcarbamate;1,4-diethylpiperidine has a molecular weight of 597.93 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-ethylpiperidin-4-yl)-N-methylcarbamate;tert-butyl N-methyl-N-piperidin-4-ylcarbamate;1,4-diethylpiperidine is sourced from PubChem (CID 159317255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).