(2R)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide

C18H30N3O2+ — CID 9461849

IUPAC(2R)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCOc1ccc(N2CC[NH+]([C@H](C)C(=O)NC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H29N3O2/c1-14(17(22)19-18(2,3)4)20-10-12-21(13-11-20)15-6-8-16(23-5)9-7-15/h6-9,14H,10-13H2,1-5H3,(H,19,22)/p+1/t14-/m1/s1
InChIKeyQURDRNQIATUZPU-CQSZACIVSA-O
MW320.46 g/mol
LogP0.70
Rot. Bonds4

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

(2R)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 9461849) has the molecular formula C18H30N3O2+ and a molecular weight of 320.46 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID9461849
Molecular FormulaC18H30N3O2+
Molecular Weight320.46 g/mol
Exact Mass320.23
IUPAC Name(2R)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCOc1ccc(N2CC[NH+]([C@H](C)C(=O)NC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H29N3O2/c1-14(17(22)19-18(2,3)4)20-10-12-21(13-11-20)15-6-8-16(23-5)9-7-15/h6-9,14H,10-13H2,1-5H3,(H,19,22)/p+1/t14-/m1/s1
InChIKeyQURDRNQIATUZPU-CQSZACIVSA-O
XLogP0.70
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 9461848
(2R)-N-cycloheptyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461962
(2R)-N-(2,6-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461820
(2R)-N-(4-methoxyphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 9250159
(2S)-N-(2,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461811
(2R)-N-(2,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461808
(2R)-N-(cyclopentylcarbamoyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9462162
(2R)-N-(3,4-difluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461926
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 11928052
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one
CID 8587141
(2S)-N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461943
(2S)-N-tert-butyl-2-(4-methoxyphenoxy)propanamide
CID 925163

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide (CID 9461849) is (2R)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide is COc1ccc(N2CC[NH+]([C@H](C)C(=O)NC(C)(C)C)CC2)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is QURDRNQIATUZPU-CQSZACIVSA-O. The full InChI is InChI=1S/C18H29N3O2/c1-14(17(22)19-18(2,3)4)20-10-12-21(13-11-20)15-6-8-16(23-5)9-7-15/h6-9,14H,10-13H2,1-5H3,(H,19,22)/p+1/t14-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide?
(2R)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 320.46 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9461849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).