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

C22H33N3O5 — CID 108919237

IUPACtert-butyl N-[3-[[1-(3-methoxybenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
SMILESCOc1cccc(C(=O)N2CCC(CNC(=O)CCNC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C22H33N3O5/c1-22(2,3)30-21(28)23-11-8-19(26)24-15-16-9-12-25(13-10-16)20(27)17-6-5-7-18(14-17)29-4/h5-7,14,16H,8-13,15H2,1-4H3,(H,23,28)(H,24,26)
InChIKeyIKRGWVSIRHZZCB-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.58
Rot. Bonds7

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

tert-butyl N-[3-[[1-(3-methoxybenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate (PubChem CID 108919237) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-(3-methoxybenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-(3-methoxybenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
PubChem CID108919237
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Nametert-butyl N-[3-[[1-(3-methoxybenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
SMILESCOc1cccc(C(=O)N2CCC(CNC(=O)CCNC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C22H33N3O5/c1-22(2,3)30-21(28)23-11-8-19(26)24-15-16-9-12-25(13-10-16)20(27)17-6-5-7-18(14-17)29-4/h5-7,14,16H,8-13,15H2,1-4H3,(H,23,28)(H,24,26)
InChIKeyIKRGWVSIRHZZCB-UHFFFAOYSA-N
XLogP2.58
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[[1-(3-fluorobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919419
tert-butyl N-[3-oxo-3-[[1-(4-phenylbenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919215
tert-butyl N-[3-oxo-3-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919263
tert-butyl N-[3-[[1-(4-bromobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919241
3-methoxy-N-[[1-(3-methoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 17385439
tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916612
tert-butyl N-[2-[[1-(3-acetamidobenzoyl)piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916455
[4-[3-[1-(3-methoxybenzoyl)piperidin-4-yl]propyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 23790808
tert-butyl N-[3-[4-[[(3,5-dimethoxybenzoyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919244
tert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919327
tert-butyl N-[3-oxo-3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919405
tert-butyl N-[3-[[1-(2,2-diphenylacetyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919219

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-(3-methoxybenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-(3-methoxybenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate (CID 108919237) is tert-butyl N-[3-[[1-(3-methoxybenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-(3-methoxybenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-(3-methoxybenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate is COc1cccc(C(=O)N2CCC(CNC(=O)CCNC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl N-[3-[[1-(3-methoxybenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate?
The InChIKey is IKRGWVSIRHZZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-22(2,3)30-21(28)23-11-8-19(26)24-15-16-9-12-25(13-10-16)20(27)17-6-5-7-18(14-17)29-4/h5-7,14,16H,8-13,15H2,1-4H3,(H,23,28)(H,24,26).
What are the key properties of tert-butyl N-[3-[[1-(3-methoxybenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[1-(3-methoxybenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate has a molecular weight of 419.52 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[1-(3-methoxybenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108919237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).