tert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate

C23H35N3O4 — CID 108919451

IUPACtert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
SMILESCc1ccccc1CC(=O)N1CCC(CNC(=O)CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H35N3O4/c1-17-7-5-6-8-19(17)15-21(28)26-13-10-18(11-14-26)16-25-20(27)9-12-24-22(29)30-23(2,3)4/h5-8,18H,9-16H2,1-4H3,(H,24,29)(H,25,27)
InChIKeyGJIWMTOYVOHUBF-UHFFFAOYSA-N
MW417.55 g/mol
LogP2.81
Rot. Bonds7

About tert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate (PubChem CID 108919451) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
PubChem CID108919451
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Nametert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
SMILESCc1ccccc1CC(=O)N1CCC(CNC(=O)CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H35N3O4/c1-17-7-5-6-8-19(17)15-21(28)26-13-10-18(11-14-26)16-25-20(27)9-12-24-22(29)30-23(2,3)4/h5-8,18H,9-16H2,1-4H3,(H,24,29)(H,25,27)
InChIKeyGJIWMTOYVOHUBF-UHFFFAOYSA-N
XLogP2.81
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919459
tert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919327
tert-butyl N-[3-[[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919281
tert-butyl N-[2-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108916144
tert-butyl N-[3-[[1-(2,2-diphenylacetyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919219
tert-butyl N-[3-oxo-3-[[1-(4-phenylbenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919215
tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919519
tert-butyl N-[3-[[1-(4-bromobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919241
tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919240
N-[(1-acetylpiperidin-4-yl)methyl]-3-(2-methylphenyl)propanamide
CID 110736193
tert-butyl N-[3-[3-[[2-(2-methylphenyl)acetyl]amino]propylamino]-3-oxopropyl]carbamate
CID 108921667
tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919402

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate (CID 108919451) is tert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate is Cc1ccccc1CC(=O)N1CCC(CNC(=O)CCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate?
The InChIKey is GJIWMTOYVOHUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-17-7-5-6-8-19(17)15-21(28)26-13-10-18(11-14-26)16-25-20(27)9-12-24-22(29)30-23(2,3)4/h5-8,18H,9-16H2,1-4H3,(H,24,29)(H,25,27).
What are the key properties of tert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate has a molecular weight of 417.55 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108919451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).