tert-butyl 3-[2-(2-aminoanilino)-2-oxoethyl]piperidine-1-carboxylate

C18H27N3O3 — CID 130474740

IUPACtert-butyl 3-[2-(2-aminoanilino)-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CC(=O)Nc2ccccc2N)C1
InChIInChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)21-10-6-7-13(12-21)11-16(22)20-15-9-5-4-8-14(15)19/h4-5,8-9,13H,6-7,10-12,19H2,1-3H3,(H,20,22)
InChIKeyJXQHEJYNWMHWMY-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.24
Rot. Bonds3

About tert-butyl 3-[2-(2-aminoanilino)-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 3-[2-(2-aminoanilino)-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 130474740) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-aminoanilino)-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2-aminoanilino)-2-oxoethyl]piperidine-1-carboxylate
PubChem CID130474740
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl 3-[2-(2-aminoanilino)-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CC(=O)Nc2ccccc2N)C1
InChIInChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)21-10-6-7-13(12-21)11-16(22)20-15-9-5-4-8-14(15)19/h4-5,8-9,13H,6-7,10-12,19H2,1-3H3,(H,20,22)
InChIKeyJXQHEJYNWMHWMY-UHFFFAOYSA-N
XLogP3.24
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
N-(2-aminophenyl)-2-cyclopentylacetamide;hydrochloride
CID 119259903
tert-butyl (3S)-3-[(2-aminophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-[2-(pentanoylamino)anilino]piperidine-1-carboxylate
CID 162014833
tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 51710070
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
tert-butyl 3-(3-amino-2-oxopropyl)piperidine-1-carboxylate
CID 82380599
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-1-carboxylate
CID 146286092
tert-butyl (3S)-3-[(2-ethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 31263103
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-aminoanilino)-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(2-aminoanilino)-2-oxoethyl]piperidine-1-carboxylate (CID 130474740) is tert-butyl 3-[2-(2-aminoanilino)-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(2-aminoanilino)-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(2-aminoanilino)-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CC(=O)Nc2ccccc2N)C1.
What is the InChIKey of tert-butyl 3-[2-(2-aminoanilino)-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is JXQHEJYNWMHWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)21-10-6-7-13(12-21)11-16(22)20-15-9-5-4-8-14(15)19/h4-5,8-9,13H,6-7,10-12,19H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl 3-[2-(2-aminoanilino)-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 3-[2-(2-aminoanilino)-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2-aminoanilino)-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 130474740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).