tert-butyl N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]carbamate

C25H32ClN3O4 — CID 55736741

IUPACtert-butyl N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccccc2)N2CCC(NC(=O)OC(C)(C)C)CC2)cc1Cl
InChIInChI=1S/C25H32ClN3O4/c1-25(2,3)33-24(31)28-18-12-14-29(15-13-18)22(17-8-6-5-7-9-17)23(30)27-19-10-11-21(32-4)20(26)16-19/h5-11,16,18,22H,12-15H2,1-4H3,(H,27,30)(H,28,31)
InChIKeyQLEJQUBHINHSEU-UHFFFAOYSA-N
MW474.00 g/mol
LogP5.02
Rot. Bonds6

About tert-butyl N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]carbamate (PubChem CID 55736741) has the molecular formula C25H32ClN3O4 and a molecular weight of 474.00 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]carbamate
PubChem CID55736741
Molecular FormulaC25H32ClN3O4
Molecular Weight474.00 g/mol
Exact Mass473.21
IUPAC Nametert-butyl N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccccc2)N2CCC(NC(=O)OC(C)(C)C)CC2)cc1Cl
InChIInChI=1S/C25H32ClN3O4/c1-25(2,3)33-24(31)28-18-12-14-29(15-13-18)22(17-8-6-5-7-9-17)23(30)27-19-10-11-21(32-4)20(26)16-19/h5-11,16,18,22H,12-15H2,1-4H3,(H,27,30)(H,28,31)
InChIKeyQLEJQUBHINHSEU-UHFFFAOYSA-N
XLogP5.02
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[2-(3-acetylanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]carbamate
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N-(3-chloro-4-methoxyphenyl)-2-phenyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
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(2R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 8896689
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 8896685
(2R)-N-(3-chloro-4-methoxyphenyl)-2-phenyl-2-(4-phenylpiperazin-1-yl)acetamide
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(2S)-N-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-2-phenylacetamide
CID 6598333
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-2-phenylacetamide
CID 2419129
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylacetamide
CID 2448741
1-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55922832
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]-2-phenylacetamide
CID 27248358
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-phenylacetamide
CID 30621176
tert-butyl N-[1-[1-(3-chloroanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]carbamate (CID 55736741) is tert-butyl N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]carbamate is COc1ccc(NC(=O)C(c2ccccc2)N2CCC(NC(=O)OC(C)(C)C)CC2)cc1Cl.
What is the InChIKey of tert-butyl N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]carbamate?
The InChIKey is QLEJQUBHINHSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O4/c1-25(2,3)33-24(31)28-18-12-14-29(15-13-18)22(17-8-6-5-7-9-17)23(30)27-19-10-11-21(32-4)20(26)16-19/h5-11,16,18,22H,12-15H2,1-4H3,(H,27,30)(H,28,31).
What are the key properties of tert-butyl N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]carbamate has a molecular weight of 474.00 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 55736741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).