4-(4-tert-butylphenoxy)-N-[1-(2-cyanoacetyl)piperidin-4-yl]butanamide

C22H31N3O3 — CID 108553546

IUPAC4-(4-tert-butylphenoxy)-N-[1-(2-cyanoacetyl)piperidin-4-yl]butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)NC2CCN(C(=O)CC#N)CC2)cc1
InChIInChI=1S/C22H31N3O3/c1-22(2,3)17-6-8-19(9-7-17)28-16-4-5-20(26)24-18-11-14-25(15-12-18)21(27)10-13-23/h6-9,18H,4-5,10-12,14-16H2,1-3H3,(H,24,26)
InChIKeyHOQANMUUBMKZJF-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.16
Rot. Bonds7

About 4-(4-tert-butylphenoxy)-N-[1-(2-cyanoacetyl)piperidin-4-yl]butanamide

4-(4-tert-butylphenoxy)-N-[1-(2-cyanoacetyl)piperidin-4-yl]butanamide (PubChem CID 108553546) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-N-[1-(2-cyanoacetyl)piperidin-4-yl]butanamide.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-N-[1-(2-cyanoacetyl)piperidin-4-yl]butanamide
PubChem CID108553546
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name4-(4-tert-butylphenoxy)-N-[1-(2-cyanoacetyl)piperidin-4-yl]butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)NC2CCN(C(=O)CC#N)CC2)cc1
InChIInChI=1S/C22H31N3O3/c1-22(2,3)17-6-8-19(9-7-17)28-16-4-5-20(26)24-18-11-14-25(15-12-18)21(27)10-13-23/h6-9,18H,4-5,10-12,14-16H2,1-3H3,(H,24,26)
InChIKeyHOQANMUUBMKZJF-UHFFFAOYSA-N
XLogP3.16
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-4-(4-tert-butylphenoxy)butanamide
CID 24590901
3-(4-tert-butylphenoxy)-N-cyclopropylpropanamide
CID 60631425
2-cyano-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]acetamide
CID 108548392
4-(4-tert-butylphenoxy)-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]butanamide
CID 39146511
4-(4-tert-butylphenoxy)-N-(1-butylsulfonylpiperidin-4-yl)butanamide
CID 108561153
[4-[[1-[4-(4-tert-butylphenoxy)butanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930368
4-(4-methylphenoxy)-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]butanamide
CID 108553445
N-[1-(3-methylbutanoyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide
CID 49493081
methyl 4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxylate
CID 108561101
N-[1-[4-(4-tert-butylphenoxy)butanoyl]piperidin-4-yl]furan-2-carboxamide
CID 108550065
tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108553401
N-[1-(3-methoxypropanoyl)piperidin-4-yl]-4-phenoxybutanamide
CID 108553641

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-N-[1-(2-cyanoacetyl)piperidin-4-yl]butanamide?
The IUPAC name of 4-(4-tert-butylphenoxy)-N-[1-(2-cyanoacetyl)piperidin-4-yl]butanamide (CID 108553546) is 4-(4-tert-butylphenoxy)-N-[1-(2-cyanoacetyl)piperidin-4-yl]butanamide.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-N-[1-(2-cyanoacetyl)piperidin-4-yl]butanamide?
The canonical SMILES for 4-(4-tert-butylphenoxy)-N-[1-(2-cyanoacetyl)piperidin-4-yl]butanamide is CC(C)(C)c1ccc(OCCCC(=O)NC2CCN(C(=O)CC#N)CC2)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-N-[1-(2-cyanoacetyl)piperidin-4-yl]butanamide?
The InChIKey is HOQANMUUBMKZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-22(2,3)17-6-8-19(9-7-17)28-16-4-5-20(26)24-18-11-14-25(15-12-18)21(27)10-13-23/h6-9,18H,4-5,10-12,14-16H2,1-3H3,(H,24,26).
What are the key properties of 4-(4-tert-butylphenoxy)-N-[1-(2-cyanoacetyl)piperidin-4-yl]butanamide?
4-(4-tert-butylphenoxy)-N-[1-(2-cyanoacetyl)piperidin-4-yl]butanamide has a molecular weight of 385.51 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-N-[1-(2-cyanoacetyl)piperidin-4-yl]butanamide is sourced from PubChem (CID 108553546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).