(2S)-N-[(1R)-1-phenylbutyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide

C21H30N5O+ — CID 9346900

IUPAC(2S)-N-[(1R)-1-phenylbutyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESCCC[C@@H](NC(=O)[C@H](C)[NH+]1CCN(c2ncccn2)CC1)c1ccccc1
InChIInChI=1S/C21H29N5O/c1-3-8-19(18-9-5-4-6-10-18)24-20(27)17(2)25-13-15-26(16-14-25)21-22-11-7-12-23-21/h4-7,9-12,17,19H,3,8,13-16H2,1-2H3,(H,24,27)/p+1/t17-,19+/m0/s1
InChIKeyAGAICVPSVBHETF-PKOBYXMFSA-O
MW368.50 g/mol
LogP1.23
Rot. Bonds7

About (2S)-N-[(1R)-1-phenylbutyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide

(2S)-N-[(1R)-1-phenylbutyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide (PubChem CID 9346900) has the molecular formula C21H30N5O+ and a molecular weight of 368.50 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-phenylbutyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-phenylbutyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
PubChem CID9346900
Molecular FormulaC21H30N5O+
Molecular Weight368.50 g/mol
Exact Mass368.24
IUPAC Name(2S)-N-[(1R)-1-phenylbutyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESCCC[C@@H](NC(=O)[C@H](C)[NH+]1CCN(c2ncccn2)CC1)c1ccccc1
InChIInChI=1S/C21H29N5O/c1-3-8-19(18-9-5-4-6-10-18)24-20(27)17(2)25-13-15-26(16-14-25)21-22-11-7-12-23-21/h4-7,9-12,17,19H,3,8,13-16H2,1-2H3,(H,24,27)/p+1/t17-,19+/m0/s1
InChIKeyAGAICVPSVBHETF-PKOBYXMFSA-O
XLogP1.23
TPSA62.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-phenylbutyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 17470308
(2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-[(1R)-1-phenylbutyl]propanamide
CID 9348552
N-(1-phenylbutyl)-2-pyridin-2-ylsulfanylpropanamide
CID 46810322
(2R)-2-chloro-N-[(1S)-1-phenylbutyl]propanamide
CID 2466708
(2S)-2-(4-acetylpiperazin-1-yl)-N-[(1S)-1-phenylbutyl]propanamide
CID 9276310
N-[(1S)-1-phenylbutyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 9345025
2-[ethyl(methyl)amino]-N-(1-phenylbutyl)propanamide
CID 60516767
(2R)-N-(3-acetylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 2612747
(2R)-N-(2,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9445502
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9346548
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9445560
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(1-phenylbutyl)propanamide
CID 75744030

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-phenylbutyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-[(1R)-1-phenylbutyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide (CID 9346900) is (2S)-N-[(1R)-1-phenylbutyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-phenylbutyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-[(1R)-1-phenylbutyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide is CCC[C@@H](NC(=O)[C@H](C)[NH+]1CCN(c2ncccn2)CC1)c1ccccc1.
What is the InChIKey of (2S)-N-[(1R)-1-phenylbutyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is AGAICVPSVBHETF-PKOBYXMFSA-O. The full InChI is InChI=1S/C21H29N5O/c1-3-8-19(18-9-5-4-6-10-18)24-20(27)17(2)25-13-15-26(16-14-25)21-22-11-7-12-23-21/h4-7,9-12,17,19H,3,8,13-16H2,1-2H3,(H,24,27)/p+1/t17-,19+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-phenylbutyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide?
(2S)-N-[(1R)-1-phenylbutyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 368.50 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-phenylbutyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 9346900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).