tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate

C17H24N4O2 — CID 118209077

IUPACtert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(C#N)ccc2N)CC1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-8-6-13(7-9-21)20-15-10-12(11-18)4-5-14(15)19/h4-5,10,13,20H,6-9,19H2,1-3H3
InChIKeySCUCZSCDGPMZHS-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.95
Rot. Bonds2

About tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate

tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate (PubChem CID 118209077) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
PubChem CID118209077
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Nametert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(C#N)ccc2N)CC1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-8-6-13(7-9-21)20-15-10-12(11-18)4-5-14(15)19/h4-5,10,13,20H,6-9,19H2,1-3H3
InChIKeySCUCZSCDGPMZHS-UHFFFAOYSA-N
XLogP2.95
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750129
tert-butyl 4-(4-cyano-2-nitrosoanilino)piperidine-1-carboxylate
CID 143720503
tert-butyl 4-[2-(2-bromophenoxy)-4-cyanoanilino]piperidine-1-carboxylate
CID 59809564
tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 67188470
tert-butyl 4-(6-amino-2-cyano-3-fluoroanilino)piperidine-1-carboxylate
CID 118209055
tert-butyl 4-[(4-aminonaphthalen-1-yl)amino]piperidine-1-carboxylate
CID 130377904
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750128
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 163220289
tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 89025289
tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate (CID 118209077) is tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(C#N)ccc2N)CC1.
What is the InChIKey of tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate?
The InChIKey is SCUCZSCDGPMZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-8-6-13(7-9-21)20-15-10-12(11-18)4-5-14(15)19/h4-5,10,13,20H,6-9,19H2,1-3H3.
What are the key properties of tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate?
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate has a molecular weight of 316.41 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate is sourced from PubChem (CID 118209077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).