tert-butyl N-[1-[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]piperidin-4-yl]carbamate

C23H32N4O4 — CID 56513571

IUPACtert-butyl N-[1-[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)CCC(=O)N(CCC#N)c2ccccc2)CC1
InChIInChI=1S/C23H32N4O4/c1-23(2,3)31-22(30)25-18-12-16-26(17-13-18)20(28)10-11-21(29)27(15-7-14-24)19-8-5-4-6-9-19/h4-6,8-9,18H,7,10-13,15-17H2,1-3H3,(H,25,30)
InChIKeyZMFODLMKDXKLNS-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.23
Rot. Bonds7

About tert-butyl N-[1-[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]piperidin-4-yl]carbamate (PubChem CID 56513571) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]piperidin-4-yl]carbamate
PubChem CID56513571
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Nametert-butyl N-[1-[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)CCC(=O)N(CCC#N)c2ccccc2)CC1
InChIInChI=1S/C23H32N4O4/c1-23(2,3)31-22(30)25-18-12-16-26(17-13-18)20(28)10-11-21(29)27(15-7-14-24)19-8-5-4-6-9-19/h4-6,8-9,18H,7,10-13,15-17H2,1-3H3,(H,25,30)
InChIKeyZMFODLMKDXKLNS-UHFFFAOYSA-N
XLogP3.23
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]piperidin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-(propylsulfonylamino)piperidin-1-yl]butanamide
CID 56577959
N'-(2-cyanoethyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-N'-phenylbutanediamide
CID 56577805
N'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide
CID 56505702
4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxobutanoic acid
CID 25250198
N'-(2-cyanoethyl)-N'-phenyl-N-(1-propylsulfonylpiperidin-4-yl)butanediamide
CID 56505559
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56515823
N-(2-cyanoethyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56574935
N-(2-cyanoethyl)-4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56515812
N-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56515046
tert-butyl N-(1-butanoylpiperidin-4-yl)carbamate
CID 52622771
tert-butyl N-[1-(3-chloropropanoyl)piperidin-4-yl]carbamate
CID 124703982
4-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide
CID 56505420

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]piperidin-4-yl]carbamate (CID 56513571) is tert-butyl N-[1-[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)CCC(=O)N(CCC#N)c2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[1-[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]piperidin-4-yl]carbamate?
The InChIKey is ZMFODLMKDXKLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-23(2,3)31-22(30)25-18-12-16-26(17-13-18)20(28)10-11-21(29)27(15-7-14-24)19-8-5-4-6-9-19/h4-6,8-9,18H,7,10-13,15-17H2,1-3H3,(H,25,30).
What are the key properties of tert-butyl N-[1-[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]piperidin-4-yl]carbamate has a molecular weight of 428.53 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 56513571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).