tert-butyl N-[1-[3,4-bis(methylideneamino)-2-pyridinyl]piperidin-4-yl]carbamate

C17H25N5O2 — CID 145101547

IUPACtert-butyl N-[1-[3,4-bis(methylideneamino)-2-pyridinyl]piperidin-4-yl]carbamate
SMILESC=Nc1ccnc(N2CCC(NC(=O)OC(C)(C)C)CC2)c1N=C
InChIInChI=1S/C17H25N5O2/c1-17(2,3)24-16(23)21-12-7-10-22(11-8-12)15-14(19-5)13(18-4)6-9-20-15/h6,9,12H,4-5,7-8,10-11H2,1-3H3,(H,21,23)
InChIKeyZDHLXZDSYPQJCZ-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.24
Rot. Bonds4

About tert-butyl N-[1-[3,4-bis(methylideneamino)-2-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[3,4-bis(methylideneamino)-2-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 145101547) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl N-[1-[3,4-bis(methylideneamino)-2-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3,4-bis(methylideneamino)-2-pyridinyl]piperidin-4-yl]carbamate
PubChem CID145101547
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Nametert-butyl N-[1-[3,4-bis(methylideneamino)-2-pyridinyl]piperidin-4-yl]carbamate
SMILESC=Nc1ccnc(N2CCC(NC(=O)OC(C)(C)C)CC2)c1N=C
InChIInChI=1S/C17H25N5O2/c1-17(2,3)24-16(23)21-12-7-10-22(11-8-12)15-14(19-5)13(18-4)6-9-20-15/h6,9,12H,4-5,7-8,10-11H2,1-3H3,(H,21,23)
InChIKeyZDHLXZDSYPQJCZ-UHFFFAOYSA-N
XLogP3.24
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(6-aminoisoquinolin-1-yl)piperidin-4-yl]carbamate
CID 138048047
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 91811778
tert-butyl N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]carbamate
CID 71301860
tert-butyl N-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 67342449
tert-butyl N-[(3R)-1-(3-methoxypyrazin-2-yl)pyrrolidin-3-yl]carbamate
CID 125461656
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 86625881
tert-butyl N-(1-quinoxalin-2-ylpiperidin-4-yl)carbamate
CID 71632141
tert-butyl N-[(3R)-1-(2-methyl-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 165092295
tert-butyl N-[1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 18667607
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3,4-bis(methylideneamino)-2-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3,4-bis(methylideneamino)-2-pyridinyl]piperidin-4-yl]carbamate (CID 145101547) is tert-butyl N-[1-[3,4-bis(methylideneamino)-2-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3,4-bis(methylideneamino)-2-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3,4-bis(methylideneamino)-2-pyridinyl]piperidin-4-yl]carbamate is C=Nc1ccnc(N2CCC(NC(=O)OC(C)(C)C)CC2)c1N=C.
What is the InChIKey of tert-butyl N-[1-[3,4-bis(methylideneamino)-2-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is ZDHLXZDSYPQJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-17(2,3)24-16(23)21-12-7-10-22(11-8-12)15-14(19-5)13(18-4)6-9-20-15/h6,9,12H,4-5,7-8,10-11H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[1-[3,4-bis(methylideneamino)-2-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[3,4-bis(methylideneamino)-2-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 331.42 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3,4-bis(methylideneamino)-2-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 145101547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).