tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;bis(4-methyl-1-propan-2-ylpiperidine);1-propan-2-ylpiperidin-4-amine

C39H82N6O2 — CID 157284720

IUPACtert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;bis(4-methyl-1-propan-2-ylpiperidine);1-propan-2-ylpiperidin-4-amine
SMILESCC(C)N1CCC(N)CC1.CC(C)N1CCC(NC(=O)OC(C)(C)C)CC1.CC1CCN(C(C)C)CC1.CC1CCN(C(C)C)CC1
InChIInChI=1S/C13H26N2O2.2C9H19N.C8H18N2/c1-10(2)15-8-6-11(7-9-15)14-12(16)17-13(3,4)5;2*1-8(2)10-6-4-9(3)5-7-10;1-7(2)10-5-3-8(9)4-6-10/h10-11H,6-9H2,1-5H3,(H,14,16);2*8-9H,4-7H2,1-3H3;7-8H,3-6,9H2,1-2H3
InChIKeyBABXPUKJTVKTKE-UHFFFAOYSA-N
MW667.13 g/mol
LogP7.46
Rot. Bonds5

About tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;bis(4-methyl-1-propan-2-ylpiperidine);1-propan-2-ylpiperidin-4-amine

tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;bis(4-methyl-1-propan-2-ylpiperidine);1-propan-2-ylpiperidin-4-amine (PubChem CID 157284720) has the molecular formula C39H82N6O2 and a molecular weight of 667.13 g/mol. Its IUPAC name is tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;bis(4-methyl-1-propan-2-ylpiperidine);1-propan-2-ylpiperidin-4-amine.

Molecular Properties

Compound Nametert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;bis(4-methyl-1-propan-2-ylpiperidine);1-propan-2-ylpiperidin-4-amine
PubChem CID157284720
Molecular FormulaC39H82N6O2
Molecular Weight667.13 g/mol
Exact Mass666.65
IUPAC Nametert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;bis(4-methyl-1-propan-2-ylpiperidine);1-propan-2-ylpiperidin-4-amine
SMILESCC(C)N1CCC(N)CC1.CC(C)N1CCC(NC(=O)OC(C)(C)C)CC1.CC1CCN(C(C)C)CC1.CC1CCN(C(C)C)CC1
InChIInChI=1S/C13H26N2O2.2C9H19N.C8H18N2/c1-10(2)15-8-6-11(7-9-15)14-12(16)17-13(3,4)5;2*1-8(2)10-6-4-9(3)5-7-10;1-7(2)10-5-3-8(9)4-6-10/h10-11H,6-9H2,1-5H3,(H,14,16);2*8-9H,4-7H2,1-3H3;7-8H,3-6,9H2,1-2H3
InChIKeyBABXPUKJTVKTKE-UHFFFAOYSA-N
XLogP7.46
TPSA77.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.13
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

Tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;3,3-difluoro-1-piperidin-4-ylpiperidine;methane;hydrochloride
CID 167597012
Tert-butyl 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine
CID 175810514
4-(t-Butoxycarbonylamino)-1-(4-piperidinylmethyl)piperidine
CID 12986154
Tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylpiperidine;dihydrochloride
CID 18468695
Tert-butyl 4-[2-(4-piperidin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 19602721
tert-Butyl (1,4'-bipiperidin-4-ylmethyl)-carbamate
CID 23004739
tert-butyl N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]carbamate
CID 59773384
Tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;9-cyclopropyl-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 66661078
{1-[2-(4-Methyl-piperidin-1-yl)-ethyl]-piperidin-4-yl}-carbamic acid tert-butyl ester
CID 66841138
tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;N-methylpiperidin-4-amine
CID 67744598
tert-butyl N-[2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl]carbamate
CID 68529581
Tert-butyl 1'-isobutyl-1,4'-bipiperidin-4-ylcarbamate
CID 68662662

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;bis(4-methyl-1-propan-2-ylpiperidine);1-propan-2-ylpiperidin-4-amine?
The IUPAC name of tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;bis(4-methyl-1-propan-2-ylpiperidine);1-propan-2-ylpiperidin-4-amine (CID 157284720) is tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;bis(4-methyl-1-propan-2-ylpiperidine);1-propan-2-ylpiperidin-4-amine.
What is the SMILES notation for tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;bis(4-methyl-1-propan-2-ylpiperidine);1-propan-2-ylpiperidin-4-amine?
The canonical SMILES for tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;bis(4-methyl-1-propan-2-ylpiperidine);1-propan-2-ylpiperidin-4-amine is CC(C)N1CCC(N)CC1.CC(C)N1CCC(NC(=O)OC(C)(C)C)CC1.CC1CCN(C(C)C)CC1.CC1CCN(C(C)C)CC1.
What is the InChIKey of tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;bis(4-methyl-1-propan-2-ylpiperidine);1-propan-2-ylpiperidin-4-amine?
The InChIKey is BABXPUKJTVKTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2.2C9H19N.C8H18N2/c1-10(2)15-8-6-11(7-9-15)14-12(16)17-13(3,4)5;2*1-8(2)10-6-4-9(3)5-7-10;1-7(2)10-5-3-8(9)4-6-10/h10-11H,6-9H2,1-5H3,(H,14,16);2*8-9H,4-7H2,1-3H3;7-8H,3-6,9H2,1-2H3.
What are the key properties of tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;bis(4-methyl-1-propan-2-ylpiperidine);1-propan-2-ylpiperidin-4-amine?
tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;bis(4-methyl-1-propan-2-ylpiperidine);1-propan-2-ylpiperidin-4-amine has a molecular weight of 667.13 g/mol, XLogP of 7.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;bis(4-methyl-1-propan-2-ylpiperidine);1-propan-2-ylpiperidin-4-amine is sourced from PubChem (CID 157284720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).