2,2-dimethylpropyl 4-[2-[(4-chlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate

C26H33ClN2O3 — CID 137373327

IUPAC2,2-dimethylpropyl 4-[2-[(4-chlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
SMILESCC(C)(C)COC(=O)N1CCC(CC(NC(=O)c2ccc(Cl)cc2)c2ccccc2)CC1
InChIInChI=1S/C26H33ClN2O3/c1-26(2,3)18-32-25(31)29-15-13-19(14-16-29)17-23(20-7-5-4-6-8-20)28-24(30)21-9-11-22(27)12-10-21/h4-12,19,23H,13-18H2,1-3H3,(H,28,30)
InChIKeyXOCHXWFRUVCYKC-UHFFFAOYSA-N
MW457.01 g/mol
LogP6.10
Rot. Bonds6

About 2,2-dimethylpropyl 4-[2-[(4-chlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate

2,2-dimethylpropyl 4-[2-[(4-chlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate (PubChem CID 137373327) has the molecular formula C26H33ClN2O3 and a molecular weight of 457.01 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-[2-[(4-chlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-[2-[(4-chlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
PubChem CID137373327
Molecular FormulaC26H33ClN2O3
Molecular Weight457.01 g/mol
Exact Mass456.22
IUPAC Name2,2-dimethylpropyl 4-[2-[(4-chlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
SMILESCC(C)(C)COC(=O)N1CCC(CC(NC(=O)c2ccc(Cl)cc2)c2ccccc2)CC1
InChIInChI=1S/C26H33ClN2O3/c1-26(2,3)18-32-25(31)29-15-13-19(14-16-29)17-23(20-7-5-4-6-8-20)28-24(30)21-9-11-22(27)12-10-21/h4-12,19,23H,13-18H2,1-3H3,(H,28,30)
InChIKeyXOCHXWFRUVCYKC-UHFFFAOYSA-N
XLogP6.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.01
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethylpropyl 4-[2-[(4-chlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[(3-chloro-4-fluorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373137
tert-butyl 4-[2-[(3,4-dichlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373331
tert-butyl 4-[2-[(4-cyclopropylbenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373103
N-[2-[1-(benzenesulfonyl)piperidin-4-yl]-1-phenylethyl]-4-chlorobenzamide
CID 137373352
tert-butyl 4-[2-[(5-methylthiophene-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373079
tert-butyl 4-[2-phenyl-2-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxylate
CID 137373194
tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate
CID 137373052
tert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate
CID 137373058
4-chloro-N-[(1R)-2-(dimethylamino)-1-phenylethyl]benzamide
CID 8936052
4-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 1480121
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
tert-butyl 4-[[(2S)-2-[(3-chloro-1H-indole-6-carbonyl)amino]-2-phenylethoxy]methyl]piperidine-1-carboxylate
CID 69310756

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 4-[2-[(4-chlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 4-[2-[(4-chlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate (CID 137373327) is 2,2-dimethylpropyl 4-[2-[(4-chlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 4-[2-[(4-chlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 4-[2-[(4-chlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate is CC(C)(C)COC(=O)N1CCC(CC(NC(=O)c2ccc(Cl)cc2)c2ccccc2)CC1.
What is the InChIKey of 2,2-dimethylpropyl 4-[2-[(4-chlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate?
The InChIKey is XOCHXWFRUVCYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O3/c1-26(2,3)18-32-25(31)29-15-13-19(14-16-29)17-23(20-7-5-4-6-8-20)28-24(30)21-9-11-22(27)12-10-21/h4-12,19,23H,13-18H2,1-3H3,(H,28,30).
What are the key properties of 2,2-dimethylpropyl 4-[2-[(4-chlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate?
2,2-dimethylpropyl 4-[2-[(4-chlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate has a molecular weight of 457.01 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-[2-[(4-chlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate is sourced from PubChem (CID 137373327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).