tert-butyl N-[3-[4-[2-(4-chlorophenoxy)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate

C22H32ClN3O5 — CID 108919633

IUPACtert-butyl N-[3-[4-[2-(4-chlorophenoxy)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate
SMILESCC(Oc1ccc(Cl)cc1)C(=O)NC1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H32ClN3O5/c1-15(30-18-7-5-16(23)6-8-18)20(28)25-17-10-13-26(14-11-17)19(27)9-12-24-21(29)31-22(2,3)4/h5-8,15,17H,9-14H2,1-4H3,(H,24,29)(H,25,28)
InChIKeyACPMFRKPRAQARP-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.13
Rot. Bonds7

About tert-butyl N-[3-[4-[2-(4-chlorophenoxy)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[2-(4-chlorophenoxy)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate (PubChem CID 108919633) has the molecular formula C22H32ClN3O5 and a molecular weight of 453.97 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-(4-chlorophenoxy)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[2-(4-chlorophenoxy)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate
PubChem CID108919633
Molecular FormulaC22H32ClN3O5
Molecular Weight453.97 g/mol
Exact Mass453.20
IUPAC Nametert-butyl N-[3-[4-[2-(4-chlorophenoxy)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate
SMILESCC(Oc1ccc(Cl)cc1)C(=O)NC1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H32ClN3O5/c1-15(30-18-7-5-16(23)6-8-18)20(28)25-17-10-13-26(14-11-17)19(27)9-12-24-21(29)31-22(2,3)4/h5-8,15,17H,9-14H2,1-4H3,(H,24,29)(H,25,28)
InChIKeyACPMFRKPRAQARP-UHFFFAOYSA-N
XLogP3.13
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-[4-[2-(4-chlorophenoxy)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-oxo-3-[4-[[2-(4-propan-2-ylphenoxy)propanoylamino]methyl]piperidin-1-yl]propyl]carbamate
CID 108919318
2-(4-chlorophenoxy)-N-[1-(3-methoxypropanoyl)piperidin-4-yl]propanamide
CID 108553182
tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108556545
N-[1-(3-chloropropanoyl)piperidin-4-yl]-2-(4-hydroxyphenoxy)propanamide
CID 108560062
tert-butyl N-[3-[4-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108551832
2-(4-chlorophenoxy)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
CID 24504184
tert-butyl N-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-3-oxopropyl]carbamate
CID 9475072
tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919402
N-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-(4-hydroxyphenoxy)propanamide
CID 108551143
2-(4-chlorophenoxy)-N-[1-[2-(2,4-dimethylphenoxy)acetyl]piperidin-4-yl]propanamide
CID 108553151
tert-butyl N-[3-oxo-3-[4-[[2-(4-propylphenoxy)acetyl]amino]piperidin-1-yl]propyl]carbamate
CID 108919631
tert-butyl N-[3-oxo-3-[4-(prop-2-enoylamino)piperidin-1-yl]propyl]carbamate
CID 108919759

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-(4-chlorophenoxy)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[2-(4-chlorophenoxy)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate (CID 108919633) is tert-butyl N-[3-[4-[2-(4-chlorophenoxy)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[2-(4-chlorophenoxy)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[2-(4-chlorophenoxy)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate is CC(Oc1ccc(Cl)cc1)C(=O)NC1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[3-[4-[2-(4-chlorophenoxy)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is ACPMFRKPRAQARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O5/c1-15(30-18-7-5-16(23)6-8-18)20(28)25-17-10-13-26(14-11-17)19(27)9-12-24-21(29)31-22(2,3)4/h5-8,15,17H,9-14H2,1-4H3,(H,24,29)(H,25,28).
What are the key properties of tert-butyl N-[3-[4-[2-(4-chlorophenoxy)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[2-(4-chlorophenoxy)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 453.97 g/mol, XLogP of 3.13, 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-[4-[2-(4-chlorophenoxy)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 108919633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).