N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide

C17H25N3O4 — CID 95726588

IUPACN-(1,3-dihydroxypropan-2-yl)-2-[(2S)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
SMILESCc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NC(CO)CO)cc1
InChIInChI=1S/C17H25N3O4/c1-12-2-4-13(5-3-12)9-20-7-6-18-17(24)15(20)8-16(23)19-14(10-21)11-22/h2-5,14-15,21-22H,6-11H2,1H3,(H,18,24)(H,19,23)/t15-/m0/s1
InChIKeyTVAHYXMHYKALFI-HNNXBMFYSA-N
MW335.40 g/mol
LogP-0.85
Rot. Bonds7

About N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide

N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide (PubChem CID 95726588) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-dihydroxypropan-2-yl)-2-[(2S)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
PubChem CID95726588
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC NameN-(1,3-dihydroxypropan-2-yl)-2-[(2S)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
SMILESCc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NC(CO)CO)cc1
InChIInChI=1S/C17H25N3O4/c1-12-2-4-13(5-3-12)9-20-7-6-18-17(24)15(20)8-16(23)19-14(10-21)11-22/h2-5,14-15,21-22H,6-11H2,1H3,(H,18,24)(H,19,23)/t15-/m0/s1
InChIKeyTVAHYXMHYKALFI-HNNXBMFYSA-N
XLogP-0.85
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 1382900
N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45244015
2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(2H-triazol-4-yl)ethyl]acetamide
CID 126434045
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 45179991
2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N,N-bis(prop-2-enyl)acetamide
CID 45169246
N-[2-(3-fluorophenyl)ethyl]-2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45249769
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-[(2R)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95717377
4-[(4-methylphenyl)methyl]-3-[2-(oxazinan-2-yl)-2-oxoethyl]piperazin-2-one
CID 45211142
N-butyl-2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide
CID 95722246
N-(3-methylbutyl)-2-[(2R)-3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]acetamide
CID 95708193
3-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one
CID 45191923
methyl 2-[(2R)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 29231924

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
The IUPAC name of N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide (CID 95726588) is N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide.
What is the SMILES notation for N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
The canonical SMILES for N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide is Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NC(CO)CO)cc1.
What is the InChIKey of N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
The InChIKey is TVAHYXMHYKALFI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-12-2-4-13(5-3-12)9-20-7-6-18-17(24)15(20)8-16(23)19-14(10-21)11-22/h2-5,14-15,21-22H,6-11H2,1H3,(H,18,24)(H,19,23)/t15-/m0/s1.
What are the key properties of N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide has a molecular weight of 335.40 g/mol, XLogP of -0.85, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide is sourced from PubChem (CID 95726588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).