2-methylpropyl 4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carboxylate

C22H34N2O4 — CID 108561128

IUPAC2-methylpropyl 4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carboxylate
SMILESCc1cccc(C)c1OCCCC(=O)NC1CCN(C(=O)OCC(C)C)CC1
InChIInChI=1S/C22H34N2O4/c1-16(2)15-28-22(26)24-12-10-19(11-13-24)23-20(25)9-6-14-27-21-17(3)7-5-8-18(21)4/h5,7-8,16,19H,6,9-15H2,1-4H3,(H,23,25)
InChIKeyWFGHSQBOJYDOAG-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.84
Rot. Bonds8

About 2-methylpropyl 4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carboxylate

2-methylpropyl 4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carboxylate (PubChem CID 108561128) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is 2-methylpropyl 4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carboxylate
PubChem CID108561128
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Name2-methylpropyl 4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carboxylate
SMILESCc1cccc(C)c1OCCCC(=O)NC1CCN(C(=O)OCC(C)C)CC1
InChIInChI=1S/C22H34N2O4/c1-16(2)15-28-22(26)24-12-10-19(11-13-24)23-20(25)9-6-14-27-21-17(3)7-5-8-18(21)4/h5,7-8,16,19H,6,9-15H2,1-4H3,(H,23,25)
InChIKeyWFGHSQBOJYDOAG-UHFFFAOYSA-N
XLogP3.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.84
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-(3,3-dimethylbutanoyl)piperidin-4-yl]-4-(2,6-dimethylphenoxy)butanamide
CID 108561132
N-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-4-(2,6-dimethylphenoxy)butanamide
CID 108553531
prop-2-enyl N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]carbamate
CID 108565374
4-(2,6-dimethylphenoxy)-N-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]butanamide
CID 108553492
2,2-dichloro-N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]acetamide
CID 108565365
3-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]-1,1-dimethylurea
CID 108565372
[3-[4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carbonyl]phenyl] acetate
CID 108927434
N-(1-acetylpiperidin-4-yl)-4-(2-methylphenoxy)butanamide
CID 108561273
2-methylpropyl 4-(propanoylamino)piperidine-1-carboxylate
CID 108562132
2-methylpropyl 4-(3-methylbutanoylamino)piperidine-1-carboxylate
CID 108559419
2-methylpropyl 4-[(2-sulfanylbenzoyl)amino]piperidine-1-carboxylate
CID 108561614
tert-butyl 4-[[2-(2,6-dimethylphenoxy)acetyl]amino]piperidine-1-carboxylate
CID 55986374

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carboxylate (CID 108561128) is 2-methylpropyl 4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carboxylate is Cc1cccc(C)c1OCCCC(=O)NC1CCN(C(=O)OCC(C)C)CC1.
What is the InChIKey of 2-methylpropyl 4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carboxylate?
The InChIKey is WFGHSQBOJYDOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-16(2)15-28-22(26)24-12-10-19(11-13-24)23-20(25)9-6-14-27-21-17(3)7-5-8-18(21)4/h5,7-8,16,19H,6,9-15H2,1-4H3,(H,23,25).
What are the key properties of 2-methylpropyl 4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carboxylate?
2-methylpropyl 4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 108561128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).