tert-butyl 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propanoate

C27H40N4O4 — CID 139707161

IUPACtert-butyl 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propanoate
SMILESCCOC(=O)CN1CCC(N2CCN(c3ccc(C#N)cc3)CC2)C(CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H40N4O4/c1-5-34-26(33)20-29-13-12-24(22(19-29)8-11-25(32)35-27(2,3)4)31-16-14-30(15-17-31)23-9-6-21(18-28)7-10-23/h6-7,9-10,22,24H,5,8,11-17,19-20H2,1-4H3
InChIKeyUCQNBNXXZYWCPW-UHFFFAOYSA-N
MW484.64 g/mol
LogP3.06
Rot. Bonds8

About tert-butyl 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propanoate

tert-butyl 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propanoate (PubChem CID 139707161) has the molecular formula C27H40N4O4 and a molecular weight of 484.64 g/mol. Its IUPAC name is tert-butyl 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propanoate
PubChem CID139707161
Molecular FormulaC27H40N4O4
Molecular Weight484.64 g/mol
Exact Mass484.30
IUPAC Nametert-butyl 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propanoate
SMILESCCOC(=O)CN1CCC(N2CCN(c3ccc(C#N)cc3)CC2)C(CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H40N4O4/c1-5-34-26(33)20-29-13-12-24(22(19-29)8-11-25(32)35-27(2,3)4)31-16-14-30(15-17-31)23-9-6-21(18-28)7-10-23/h6-7,9-10,22,24H,5,8,11-17,19-20H2,1-4H3
InChIKeyUCQNBNXXZYWCPW-UHFFFAOYSA-N
XLogP3.06
TPSA86.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propanoate with MolForge

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Related Compounds

ethyl 2-[3-[3-(benzylamino)-3-oxopropyl]-4-[4-(4-cyanophenyl)piperazin-1-yl]piperidin-1-yl]acetate
CID 139707147
ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride
CID 139707149
methyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate
CID 19391362
tert-butyl 2-[4-[4-[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate
CID 70059915
methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate
CID 22444760
tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 139714834
methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate;hydrochloride
CID 22444759
1-(1,3-diethylpiperidin-4-yl)-4-(4-methylphenyl)piperazine
CID 54190544
tert-butyl 2-[4-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 54276577
ethyl 2-[4-[[2-(4-cyanoanilino)-2-oxoethyl]amino]piperidin-1-yl]acetate
CID 57048268
ethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate
CID 22444722
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propanoate?
The IUPAC name of tert-butyl 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propanoate (CID 139707161) is tert-butyl 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propanoate is CCOC(=O)CN1CCC(N2CCN(c3ccc(C#N)cc3)CC2)C(CCC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propanoate?
The InChIKey is UCQNBNXXZYWCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O4/c1-5-34-26(33)20-29-13-12-24(22(19-29)8-11-25(32)35-27(2,3)4)31-16-14-30(15-17-31)23-9-6-21(18-28)7-10-23/h6-7,9-10,22,24H,5,8,11-17,19-20H2,1-4H3.
What are the key properties of tert-butyl 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propanoate?
tert-butyl 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propanoate has a molecular weight of 484.64 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propanoate is sourced from PubChem (CID 139707161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).