tert-butyl 4-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylcarbamoyl]piperidine-1-carboxylate

C22H31Cl2N3O4 — CID 55388595

IUPACtert-butyl 4-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylcarbamoyl]piperidine-1-carboxylate
SMILESCCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H31Cl2N3O4/c1-5-10-27(14-19(28)25-18-7-6-16(23)13-17(18)24)20(29)15-8-11-26(12-9-15)21(30)31-22(2,3)4/h6-7,13,15H,5,8-12,14H2,1-4H3,(H,25,28)
InChIKeyXNEYCFQHMIBDBG-UHFFFAOYSA-N
MW472.41 g/mol
LogP4.82
Rot. Bonds6

About tert-butyl 4-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylcarbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylcarbamoyl]piperidine-1-carboxylate (PubChem CID 55388595) has the molecular formula C22H31Cl2N3O4 and a molecular weight of 472.41 g/mol. Its IUPAC name is tert-butyl 4-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylcarbamoyl]piperidine-1-carboxylate
PubChem CID55388595
Molecular FormulaC22H31Cl2N3O4
Molecular Weight472.41 g/mol
Exact Mass471.17
IUPAC Nametert-butyl 4-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylcarbamoyl]piperidine-1-carboxylate
SMILESCCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H31Cl2N3O4/c1-5-10-27(14-19(28)25-18-7-6-16(23)13-17(18)24)20(29)15-8-11-26(12-9-15)21(30)31-22(2,3)4/h6-7,13,15H,5,8-12,14H2,1-4H3,(H,25,28)
InChIKeyXNEYCFQHMIBDBG-UHFFFAOYSA-N
XLogP4.82
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropylmethylamino)-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propylacetamide
CID 119683191
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 9375528
tert-butyl 4-[[2-(2-ethylanilino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate
CID 9378593
(2S)-2-amino-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propylpropanamide
CID 119267913
tert-butyl 4-[[2-(tert-butylamino)-2-oxoethyl]-ethylcarbamoyl]piperidine-1-carboxylate
CID 30764016
tert-butyl 4-[2-[(2,4-dichlorophenyl)carbamoylamino]ethyl]piperazine-1-carboxylate
CID 55832798
N-[2-(2,4-dichloroanilino)-2-oxoethyl]-2-methyl-N-propylfuran-3-carboxamide
CID 31185450
tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate
CID 58539966
4-bromo-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propylbenzamide
CID 27793697
tert-butyl 4-[(4-chlorophenyl)-(cyclopropylmethyl)carbamoyl]piperidine-1-carboxylate
CID 118602708
N-(2,4-dichlorophenyl)-2-[piperidin-4-ylmethyl(propyl)amino]acetamide
CID 119929563

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylcarbamoyl]piperidine-1-carboxylate (CID 55388595) is tert-butyl 4-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylcarbamoyl]piperidine-1-carboxylate is CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is XNEYCFQHMIBDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31Cl2N3O4/c1-5-10-27(14-19(28)25-18-7-6-16(23)13-17(18)24)20(29)15-8-11-26(12-9-15)21(30)31-22(2,3)4/h6-7,13,15H,5,8-12,14H2,1-4H3,(H,25,28).
What are the key properties of tert-butyl 4-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 472.41 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 55388595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).