(2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-[(1R)-1-phenylbutyl]propanamide

C17H26N3O2+ — CID 9348552

IUPAC(2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-[(1R)-1-phenylbutyl]propanamide
SMILESCCC[C@@H](NC(=O)[C@H](C)[NH+]1CCNC(=O)C1)c1ccccc1
InChIInChI=1S/C17H25N3O2/c1-3-7-15(14-8-5-4-6-9-14)19-17(22)13(2)20-11-10-18-16(21)12-20/h4-6,8-9,13,15H,3,7,10-12H2,1-2H3,(H,18,21)(H,19,22)/p+1/t13-,15+/m0/s1
InChIKeyRJRDIXNAHSBFDC-DZGCQCFKSA-O
MW304.41 g/mol
LogP0.05
Rot. Bonds6

About (2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-[(1R)-1-phenylbutyl]propanamide

(2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-[(1R)-1-phenylbutyl]propanamide (PubChem CID 9348552) has the molecular formula C17H26N3O2+ and a molecular weight of 304.41 g/mol. Its IUPAC name is (2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-[(1R)-1-phenylbutyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-[(1R)-1-phenylbutyl]propanamide
PubChem CID9348552
Molecular FormulaC17H26N3O2+
Molecular Weight304.41 g/mol
Exact Mass304.20
IUPAC Name(2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-[(1R)-1-phenylbutyl]propanamide
SMILESCCC[C@@H](NC(=O)[C@H](C)[NH+]1CCNC(=O)C1)c1ccccc1
InChIInChI=1S/C17H25N3O2/c1-3-7-15(14-8-5-4-6-9-14)19-17(22)13(2)20-11-10-18-16(21)12-20/h4-6,8-9,13,15H,3,7,10-12H2,1-2H3,(H,18,21)(H,19,22)/p+1/t13-,15+/m0/s1
InChIKeyRJRDIXNAHSBFDC-DZGCQCFKSA-O
XLogP0.05
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[(1R)-1-phenylbutyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9346900
(2R)-2-chloro-N-[(1S)-1-phenylbutyl]propanamide
CID 2466708
(2S)-N-naphthalen-2-yl-2-(3-oxopiperazin-1-ium-1-yl)propanamide
CID 8516516
2-[ethyl(methyl)amino]-N-(1-phenylbutyl)propanamide
CID 60516767
(2R)-N-cyclopropyl-2-(3-oxopiperazin-1-ium-1-yl)-2-phenylacetamide
CID 9042971
1-phenylbutylurea
CID 2852079
(2S)-2-(4-acetylpiperazin-1-yl)-N-[(1S)-1-phenylbutyl]propanamide
CID 9276310
2-(4-fluoroanilino)-N-(1-phenylbutyl)propanamide
CID 134030963
(2R)-2-(3-oxopiperazin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2467491
(2R)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-[(1S)-1-phenylbutyl]propanamide
CID 8914313
3-methyl-N-(1-phenylbutyl)pyrrolidine-3-carboxamide
CID 63139520
(2R)-N-(1-phenylbutyl)piperidine-2-carboxamide
CID 104913042

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-[(1R)-1-phenylbutyl]propanamide?
The IUPAC name of (2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-[(1R)-1-phenylbutyl]propanamide (CID 9348552) is (2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-[(1R)-1-phenylbutyl]propanamide.
What is the SMILES notation for (2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-[(1R)-1-phenylbutyl]propanamide?
The canonical SMILES for (2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-[(1R)-1-phenylbutyl]propanamide is CCC[C@@H](NC(=O)[C@H](C)[NH+]1CCNC(=O)C1)c1ccccc1.
What is the InChIKey of (2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-[(1R)-1-phenylbutyl]propanamide?
The InChIKey is RJRDIXNAHSBFDC-DZGCQCFKSA-O. The full InChI is InChI=1S/C17H25N3O2/c1-3-7-15(14-8-5-4-6-9-14)19-17(22)13(2)20-11-10-18-16(21)12-20/h4-6,8-9,13,15H,3,7,10-12H2,1-2H3,(H,18,21)(H,19,22)/p+1/t13-,15+/m0/s1.
What are the key properties of (2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-[(1R)-1-phenylbutyl]propanamide?
(2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-[(1R)-1-phenylbutyl]propanamide has a molecular weight of 304.41 g/mol, XLogP of 0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-[(1R)-1-phenylbutyl]propanamide is sourced from PubChem (CID 9348552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).