N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-chloro-2,2-dimethylpropanamide

C23H35ClN2O3 — CID 108564979

IUPACN-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-chloro-2,2-dimethylpropanamide
SMILESCc1ccc(OCC(=O)N2CCC(NC(=O)C(C)(C)CCl)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C23H35ClN2O3/c1-16-7-8-19(18(13-16)22(2,3)4)29-14-20(27)26-11-9-17(10-12-26)25-21(28)23(5,6)15-24/h7-8,13,17H,9-12,14-15H2,1-6H3,(H,25,28)
InChIKeyWVZXVYOEOGKUJE-UHFFFAOYSA-N
MW423.00 g/mol
LogP4.04
Rot. Bonds6

About N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-chloro-2,2-dimethylpropanamide

N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-chloro-2,2-dimethylpropanamide (PubChem CID 108564979) has the molecular formula C23H35ClN2O3 and a molecular weight of 423.00 g/mol. Its IUPAC name is N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-chloro-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-chloro-2,2-dimethylpropanamide
PubChem CID108564979
Molecular FormulaC23H35ClN2O3
Molecular Weight423.00 g/mol
Exact Mass422.23
IUPAC NameN-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-chloro-2,2-dimethylpropanamide
SMILESCc1ccc(OCC(=O)N2CCC(NC(=O)C(C)(C)CCl)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C23H35ClN2O3/c1-16-7-8-19(18(13-16)22(2,3)4)29-14-20(27)26-11-9-17(10-12-26)25-21(28)23(5,6)15-24/h7-8,13,17H,9-12,14-15H2,1-6H3,(H,25,28)
InChIKeyWVZXVYOEOGKUJE-UHFFFAOYSA-N
XLogP4.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.00
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3,3-dimethylbutanamide
CID 108564984
N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-4-fluorobenzamide
CID 108549411
prop-2-enyl N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]carbamate
CID 108564991
N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-hydroxybenzamide
CID 108558293
N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-methoxybenzamide
CID 108550337
2-(2,4-ditert-butylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119560992
1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546462
2-(2-tert-butyl-4-methylphenoxy)-N-[1-(2-chlorobenzoyl)piperidin-4-yl]acetamide
CID 108552692
2-(2-tert-butyl-4-methylphenoxy)-N-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]acetamide
CID 108552716
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108546453
2-(2-tert-butyl-4-methylphenoxy)-N-[1-(furan-2-carbonyl)piperidin-4-yl]acetamide
CID 108552688
2,2,2-trifluoro-N-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 108548756

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-chloro-2,2-dimethylpropanamide?
The IUPAC name of N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-chloro-2,2-dimethylpropanamide (CID 108564979) is N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-chloro-2,2-dimethylpropanamide.
What is the SMILES notation for N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-chloro-2,2-dimethylpropanamide?
The canonical SMILES for N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-chloro-2,2-dimethylpropanamide is Cc1ccc(OCC(=O)N2CCC(NC(=O)C(C)(C)CCl)CC2)c(C(C)(C)C)c1.
What is the InChIKey of N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-chloro-2,2-dimethylpropanamide?
The InChIKey is WVZXVYOEOGKUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35ClN2O3/c1-16-7-8-19(18(13-16)22(2,3)4)29-14-20(27)26-11-9-17(10-12-26)25-21(28)23(5,6)15-24/h7-8,13,17H,9-12,14-15H2,1-6H3,(H,25,28).
What are the key properties of N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-chloro-2,2-dimethylpropanamide?
N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-chloro-2,2-dimethylpropanamide has a molecular weight of 423.00 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-chloro-2,2-dimethylpropanamide is sourced from PubChem (CID 108564979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).