tert-butyl 4-[1-[4-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidin-4-yl]piperidine-1-carboxylate

C27H40N4O4 — CID 163378058

IUPACtert-butyl 4-[1-[4-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCCOC(=O)CCN(C#N)c1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIInChI=1S/C27H40N4O4/c1-5-34-25(32)14-19-31(20-28)24-8-6-23(7-9-24)29-15-10-21(11-16-29)22-12-17-30(18-13-22)26(33)35-27(2,3)4/h6-9,21-22H,5,10-19H2,1-4H3
InChIKeyYFUJTTIKYTWXJJ-UHFFFAOYSA-N
MW484.64 g/mol
LogP4.79
Rot. Bonds7

About tert-butyl 4-[1-[4-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[4-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 163378058) has the molecular formula C27H40N4O4 and a molecular weight of 484.64 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidin-4-yl]piperidine-1-carboxylate
PubChem CID163378058
Molecular FormulaC27H40N4O4
Molecular Weight484.64 g/mol
Exact Mass484.30
IUPAC Nametert-butyl 4-[1-[4-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCCOC(=O)CCN(C#N)c1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIInChI=1S/C27H40N4O4/c1-5-34-25(32)14-19-31(20-28)24-8-6-23(7-9-24)29-15-10-21(11-16-29)22-12-17-30(18-13-22)26(33)35-27(2,3)4/h6-9,21-22H,5,10-19H2,1-4H3
InChIKeyYFUJTTIKYTWXJJ-UHFFFAOYSA-N
XLogP4.79
TPSA86.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[1-[4-(dimethylsulfamoyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178971
tert-butyl 4-[1-[3-(benzylamino)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 54446132
tert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602854
tert-butyl 4-(N-(2-ethoxy-2-oxoethyl)anilino)piperidine-1-carboxylate
CID 126511699
4-[3-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidine-1-carboxylic acid
CID 154941996
tert-butyl 4-[4-[(3-ethoxy-3-oxopropyl)amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 171785558
tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-hydroxypiperidine-1-carboxylate
CID 156745703
ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-phenylpiperazine-1-carboxylate
CID 90752050
tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 139714834
tert-butyl 4-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]piperazine-1-carboxylate
CID 68617399
tert-butyl 4-[1-[4-(1,3-thiazol-2-yl)phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178949
tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate
CID 162741845

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidin-4-yl]piperidine-1-carboxylate (CID 163378058) is tert-butyl 4-[1-[4-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidin-4-yl]piperidine-1-carboxylate is CCOC(=O)CCN(C#N)c1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1.
What is the InChIKey of tert-butyl 4-[1-[4-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is YFUJTTIKYTWXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O4/c1-5-34-25(32)14-19-31(20-28)24-8-6-23(7-9-24)29-15-10-21(11-16-29)22-12-17-30(18-13-22)26(33)35-27(2,3)4/h6-9,21-22H,5,10-19H2,1-4H3.
What are the key properties of tert-butyl 4-[1-[4-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[4-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 484.64 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[4-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 163378058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).