ethyl 4-[3-(4-tert-butylanilino)propanoylamino]piperidine-1-carboxylate

C21H33N3O3 — CID 109028844

IUPACethyl 4-[3-(4-tert-butylanilino)propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCNc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H33N3O3/c1-5-27-20(26)24-14-11-18(12-15-24)23-19(25)10-13-22-17-8-6-16(7-9-17)21(2,3)4/h6-9,18,22H,5,10-15H2,1-4H3,(H,23,25)
InChIKeyBYZIGBBZTUTVOV-UHFFFAOYSA-N
MW375.51 g/mol
LogP3.52
Rot. Bonds6

About ethyl 4-[3-(4-tert-butylanilino)propanoylamino]piperidine-1-carboxylate

ethyl 4-[3-(4-tert-butylanilino)propanoylamino]piperidine-1-carboxylate (PubChem CID 109028844) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is ethyl 4-[3-(4-tert-butylanilino)propanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-tert-butylanilino)propanoylamino]piperidine-1-carboxylate
PubChem CID109028844
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Nameethyl 4-[3-(4-tert-butylanilino)propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCNc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H33N3O3/c1-5-27-20(26)24-14-11-18(12-15-24)23-19(25)10-13-22-17-8-6-16(7-9-17)21(2,3)4/h6-9,18,22H,5,10-15H2,1-4H3,(H,23,25)
InChIKeyBYZIGBBZTUTVOV-UHFFFAOYSA-N
XLogP3.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[3-[4-(trifluoromethyl)anilino]propanoylamino]piperidine-1-carboxylate
CID 109028870
ethyl 4-[3-[4-(dimethylamino)anilino]propanoylamino]piperidine-1-carboxylate
CID 109028878
ethyl 4-[4-(4-tert-butylphenyl)butanoylamino]piperidine-1-carboxylate
CID 110355792
ethyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003626
ethyl 4-[3-(2,5-dimethylanilino)propanoylamino]piperidine-1-carboxylate
CID 109028829
ethyl 4-[3-(2-ethylanilino)propanoylamino]piperidine-1-carboxylate
CID 109028834
ethyl 4-[2-(4-tert-butylphenoxy)ethylcarbamoylamino]piperidine-1-carboxylate
CID 112972858
ethyl 4-[[2-(4-acetamidoanilino)acetyl]amino]piperidine-1-carboxylate
CID 109003769
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[2-(4-tert-butylphenoxy)propanoylamino]piperidine-1-carboxylate
CID 51177018
ethyl 4-[3-(2-cyanoanilino)propanoylamino]piperidine-1-carboxylate
CID 109028898
ethyl 4-[[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111045475

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-tert-butylanilino)propanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(4-tert-butylanilino)propanoylamino]piperidine-1-carboxylate (CID 109028844) is ethyl 4-[3-(4-tert-butylanilino)propanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-tert-butylanilino)propanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-tert-butylanilino)propanoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CCNc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of ethyl 4-[3-(4-tert-butylanilino)propanoylamino]piperidine-1-carboxylate?
The InChIKey is BYZIGBBZTUTVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-5-27-20(26)24-14-11-18(12-15-24)23-19(25)10-13-22-17-8-6-16(7-9-17)21(2,3)4/h6-9,18,22H,5,10-15H2,1-4H3,(H,23,25).
What are the key properties of ethyl 4-[3-(4-tert-butylanilino)propanoylamino]piperidine-1-carboxylate?
ethyl 4-[3-(4-tert-butylanilino)propanoylamino]piperidine-1-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-tert-butylanilino)propanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 109028844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).