(2S)-N-(tert-butylcarbamoyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]propanamide

C21H34N4O4 — CID 9494194

IUPAC(2S)-N-(tert-butylcarbamoyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]propanamide
SMILESCOc1ccc(OCCN2CCN([C@@H](C)C(=O)NC(=O)NC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H34N4O4/c1-16(19(26)22-20(27)23-21(2,3)4)25-12-10-24(11-13-25)14-15-29-18-8-6-17(28-5)7-9-18/h6-9,16H,10-15H2,1-5H3,(H2,22,23,26,27)/t16-/m0/s1
InChIKeyGCMDRZSGYUGFME-INIZCTEOSA-N
MW406.53 g/mol
LogP1.70
Rot. Bonds7

About (2S)-N-(tert-butylcarbamoyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]propanamide

(2S)-N-(tert-butylcarbamoyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]propanamide (PubChem CID 9494194) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is (2S)-N-(tert-butylcarbamoyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(tert-butylcarbamoyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]propanamide
PubChem CID9494194
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Name(2S)-N-(tert-butylcarbamoyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]propanamide
SMILESCOc1ccc(OCCN2CCN([C@@H](C)C(=O)NC(=O)NC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H34N4O4/c1-16(19(26)22-20(27)23-21(2,3)4)25-12-10-24(11-13-25)14-15-29-18-8-6-17(28-5)7-9-18/h6-9,16H,10-15H2,1-5H3,(H2,22,23,26,27)/t16-/m0/s1
InChIKeyGCMDRZSGYUGFME-INIZCTEOSA-N
XLogP1.70
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(tert-butylcarbamoyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]acetamide
CID 9113409
(2R)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 9259058
1-[2-(4-methoxyphenoxy)ethyl]-4-propan-2-ylpiperazine
CID 47010456
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-propan-2-ylpropanamide
CID 85009172
(2R)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-propan-2-ylpropanamide
CID 9348561
(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]propan-1-one
CID 9357373
(2R)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-phenylpropanamide
CID 9259510
N-butan-2-yl-4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carboxamide
CID 113104323
(2S)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 9461848
1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 113074770
2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 55370406
2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8693242

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(tert-butylcarbamoyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(tert-butylcarbamoyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]propanamide (CID 9494194) is (2S)-N-(tert-butylcarbamoyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(tert-butylcarbamoyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(tert-butylcarbamoyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]propanamide is COc1ccc(OCCN2CCN([C@@H](C)C(=O)NC(=O)NC(C)(C)C)CC2)cc1.
What is the InChIKey of (2S)-N-(tert-butylcarbamoyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]propanamide?
The InChIKey is GCMDRZSGYUGFME-INIZCTEOSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-16(19(26)22-20(27)23-21(2,3)4)25-12-10-24(11-13-25)14-15-29-18-8-6-17(28-5)7-9-18/h6-9,16H,10-15H2,1-5H3,(H2,22,23,26,27)/t16-/m0/s1.
What are the key properties of (2S)-N-(tert-butylcarbamoyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]propanamide?
(2S)-N-(tert-butylcarbamoyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]propanamide has a molecular weight of 406.53 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(tert-butylcarbamoyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 9494194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).