ethyl 4-[4-(butanoylamino)anilino]piperidine-1-carboxylate

C18H27N3O3 — CID 112984321

IUPACethyl 4-[4-(butanoylamino)anilino]piperidine-1-carboxylate
SMILESCCCC(=O)Nc1ccc(NC2CCN(C(=O)OCC)CC2)cc1
InChIInChI=1S/C18H27N3O3/c1-3-5-17(22)20-15-8-6-14(7-9-15)19-16-10-12-21(13-11-16)18(23)24-4-2/h6-9,16,19H,3-5,10-13H2,1-2H3,(H,20,22)
InChIKeyYNYYSMZDMQNZKJ-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.46
Rot. Bonds6

About ethyl 4-[4-(butanoylamino)anilino]piperidine-1-carboxylate

ethyl 4-[4-(butanoylamino)anilino]piperidine-1-carboxylate (PubChem CID 112984321) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl 4-[4-(butanoylamino)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(butanoylamino)anilino]piperidine-1-carboxylate
PubChem CID112984321
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nameethyl 4-[4-(butanoylamino)anilino]piperidine-1-carboxylate
SMILESCCCC(=O)Nc1ccc(NC2CCN(C(=O)OCC)CC2)cc1
InChIInChI=1S/C18H27N3O3/c1-3-5-17(22)20-15-8-6-14(7-9-15)19-16-10-12-21(13-11-16)18(23)24-4-2/h6-9,16,19H,3-5,10-13H2,1-2H3,(H,20,22)
InChIKeyYNYYSMZDMQNZKJ-UHFFFAOYSA-N
XLogP3.46
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl 4-[4-(methoxymethyl)anilino]piperidine-1-carboxylate
CID 119050059
ethyl 4-[[2-(4-acetamidoanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003659
ethyl 4-[4-(cyanomethyl)anilino]piperidine-1-carboxylate
CID 43786390
ethyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003626
ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate
CID 115909453
ethyl 4-(3-bromoanilino)piperidine-1-carboxylate
CID 43762800
ethyl 4-[[2-(4-acetamidoanilino)acetyl]amino]piperidine-1-carboxylate
CID 109003769
ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 109029191
ethyl 4-[(1-carbamoylpiperidin-4-yl)amino]benzoate
CID 43774396
ethyl 4-(1H-pyrazol-4-ylamino)piperidine-1-carboxylate
CID 43776811
ethyl 1-[2-[4-(butanoylamino)anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 54837939

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(butanoylamino)anilino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(butanoylamino)anilino]piperidine-1-carboxylate (CID 112984321) is ethyl 4-[4-(butanoylamino)anilino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(butanoylamino)anilino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(butanoylamino)anilino]piperidine-1-carboxylate is CCCC(=O)Nc1ccc(NC2CCN(C(=O)OCC)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(butanoylamino)anilino]piperidine-1-carboxylate?
The InChIKey is YNYYSMZDMQNZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-3-5-17(22)20-15-8-6-14(7-9-15)19-16-10-12-21(13-11-16)18(23)24-4-2/h6-9,16,19H,3-5,10-13H2,1-2H3,(H,20,22).
What are the key properties of ethyl 4-[4-(butanoylamino)anilino]piperidine-1-carboxylate?
ethyl 4-[4-(butanoylamino)anilino]piperidine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(butanoylamino)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 112984321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).