(2R)-N-(tert-butylcarbamoyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide

C20H33N4O3+ — CID 9430469

IUPAC(2R)-N-(tert-butylcarbamoyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCCOc1ccccc1N1CC[NH+]([C@H](C)C(=O)NC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C20H32N4O3/c1-6-27-17-10-8-7-9-16(17)24-13-11-23(12-14-24)15(2)18(25)21-19(26)22-20(3,4)5/h7-10,15H,6,11-14H2,1-5H3,(H2,21,22,25,26)/p+1/t15-/m1/s1
InChIKeyWQJOFLNODCCSOC-OAHLLOKOSA-O
MW377.51 g/mol
LogP0.80
Rot. Bonds5

About (2R)-N-(tert-butylcarbamoyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide

(2R)-N-(tert-butylcarbamoyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 9430469) has the molecular formula C20H33N4O3+ and a molecular weight of 377.51 g/mol. Its IUPAC name is (2R)-N-(tert-butylcarbamoyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(tert-butylcarbamoyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID9430469
Molecular FormulaC20H33N4O3+
Molecular Weight377.51 g/mol
Exact Mass377.25
IUPAC Name(2R)-N-(tert-butylcarbamoyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCCOc1ccccc1N1CC[NH+]([C@H](C)C(=O)NC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C20H32N4O3/c1-6-27-17-10-8-7-9-16(17)24-13-11-23(12-14-24)15(2)18(25)21-19(26)22-20(3,4)5/h7-10,15H,6,11-14H2,1-5H3,(H2,21,22,25,26)/p+1/t15-/m1/s1
InChIKeyWQJOFLNODCCSOC-OAHLLOKOSA-O
XLogP0.80
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(tert-butylcarbamoyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249446
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9430403
(2R)-N-(2,6-dimethylphenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430413
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9430399
(2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430279
(2R)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
CID 7922114
(2R)-N-(3-chloro-4-fluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430341
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide
CID 9430472
(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 9460062
(2S)-N-(tert-butylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide
CID 9459944
(2R)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9249294
(2R)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-propylpropanamide
CID 9430380

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(tert-butylcarbamoyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-(tert-butylcarbamoyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide (CID 9430469) is (2R)-N-(tert-butylcarbamoyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(tert-butylcarbamoyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(tert-butylcarbamoyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide is CCOc1ccccc1N1CC[NH+]([C@H](C)C(=O)NC(=O)NC(C)(C)C)CC1.
What is the InChIKey of (2R)-N-(tert-butylcarbamoyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is WQJOFLNODCCSOC-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H32N4O3/c1-6-27-17-10-8-7-9-16(17)24-13-11-23(12-14-24)15(2)18(25)21-19(26)22-20(3,4)5/h7-10,15H,6,11-14H2,1-5H3,(H2,21,22,25,26)/p+1/t15-/m1/s1.
What are the key properties of (2R)-N-(tert-butylcarbamoyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide?
(2R)-N-(tert-butylcarbamoyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 377.51 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(tert-butylcarbamoyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9430469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).