tert-butyl N-[1-[2-(3,5-dichloroanilino)acetyl]-2-methylpiperidin-3-yl]carbamate

C19H27Cl2N3O3 — CID 118890575

IUPACtert-butyl N-[1-[2-(3,5-dichloroanilino)acetyl]-2-methylpiperidin-3-yl]carbamate
SMILESCC1C(NC(=O)OC(C)(C)C)CCCN1C(=O)CNc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H27Cl2N3O3/c1-12-16(23-18(26)27-19(2,3)4)6-5-7-24(12)17(25)11-22-15-9-13(20)8-14(21)10-15/h8-10,12,16,22H,5-7,11H2,1-4H3,(H,23,26)
InChIKeyWPBCTFFCTAKGIT-UHFFFAOYSA-N
MW416.35 g/mol
LogP4.31
Rot. Bonds4

About tert-butyl N-[1-[2-(3,5-dichloroanilino)acetyl]-2-methylpiperidin-3-yl]carbamate

tert-butyl N-[1-[2-(3,5-dichloroanilino)acetyl]-2-methylpiperidin-3-yl]carbamate (PubChem CID 118890575) has the molecular formula C19H27Cl2N3O3 and a molecular weight of 416.35 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(3,5-dichloroanilino)acetyl]-2-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(3,5-dichloroanilino)acetyl]-2-methylpiperidin-3-yl]carbamate
PubChem CID118890575
Molecular FormulaC19H27Cl2N3O3
Molecular Weight416.35 g/mol
Exact Mass415.14
IUPAC Nametert-butyl N-[1-[2-(3,5-dichloroanilino)acetyl]-2-methylpiperidin-3-yl]carbamate
SMILESCC1C(NC(=O)OC(C)(C)C)CCCN1C(=O)CNc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H27Cl2N3O3/c1-12-16(23-18(26)27-19(2,3)4)6-5-7-24(12)17(25)11-22-15-9-13(20)8-14(21)10-15/h8-10,12,16,22H,5-7,11H2,1-4H3,(H,23,26)
InChIKeyWPBCTFFCTAKGIT-UHFFFAOYSA-N
XLogP4.31
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dichloroanilino)-1-[(2S,3S)-2-methyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 118906809
tert-butyl N-[(2S,3R)-1-benzyl-2-methylpiperidin-3-yl]carbamate
CID 95242120
tert-butyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 18458210
2-(3,5-dichloroanilino)-1-[2-methyl-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 118906786
tert-butyl N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]carbamate
CID 75480519
(3,5-dichlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 86722683
tert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid
CID 143037682
tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238188
tert-butyl N-[(1R,2S)-2-methylcyclopentyl]carbamate
CID 162343214
tert-butyl N-[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamate
CID 11514113
2-(3,5-dichloroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28515284
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(3,5-dichloroanilino)acetyl]-2-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(3,5-dichloroanilino)acetyl]-2-methylpiperidin-3-yl]carbamate (CID 118890575) is tert-butyl N-[1-[2-(3,5-dichloroanilino)acetyl]-2-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(3,5-dichloroanilino)acetyl]-2-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(3,5-dichloroanilino)acetyl]-2-methylpiperidin-3-yl]carbamate is CC1C(NC(=O)OC(C)(C)C)CCCN1C(=O)CNc1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl N-[1-[2-(3,5-dichloroanilino)acetyl]-2-methylpiperidin-3-yl]carbamate?
The InChIKey is WPBCTFFCTAKGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl2N3O3/c1-12-16(23-18(26)27-19(2,3)4)6-5-7-24(12)17(25)11-22-15-9-13(20)8-14(21)10-15/h8-10,12,16,22H,5-7,11H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl N-[1-[2-(3,5-dichloroanilino)acetyl]-2-methylpiperidin-3-yl]carbamate?
tert-butyl N-[1-[2-(3,5-dichloroanilino)acetyl]-2-methylpiperidin-3-yl]carbamate has a molecular weight of 416.35 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(3,5-dichloroanilino)acetyl]-2-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 118890575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).