(2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide

C16H22N4O3 — CID 95766756

IUPAC(2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide
SMILESCC(=O)N[C@@H](C)C(=O)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C16H22N4O3/c1-11(19-12(2)21)16(23)18-9-13-3-5-14(6-4-13)20-8-7-17-15(22)10-20/h3-6,11H,7-10H2,1-2H3,(H,17,22)(H,18,23)(H,19,21)/t11-/m0/s1
InChIKeyGNVMGSZOQFRCQT-NSHDSACASA-N
MW318.38 g/mol
LogP-0.24
Rot. Bonds5

About (2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide

(2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide (PubChem CID 95766756) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide
PubChem CID95766756
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name(2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide
SMILESCC(=O)N[C@@H](C)C(=O)NCc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C16H22N4O3/c1-11(19-12(2)21)16(23)18-9-13-3-5-14(6-4-13)20-8-7-17-15(22)10-20/h3-6,11H,7-10H2,1-2H3,(H,17,22)(H,18,23)(H,19,21)/t11-/m0/s1
InChIKeyGNVMGSZOQFRCQT-NSHDSACASA-N
XLogP-0.24
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide (CID 95766756) is (2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide is CC(=O)N[C@@H](C)C(=O)NCc1ccc(N2CCNC(=O)C2)cc1.
What is the InChIKey of (2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide?
The InChIKey is GNVMGSZOQFRCQT-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N4O3/c1-11(19-12(2)21)16(23)18-9-13-3-5-14(6-4-13)20-8-7-17-15(22)10-20/h3-6,11H,7-10H2,1-2H3,(H,17,22)(H,18,23)(H,19,21)/t11-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide?
(2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide has a molecular weight of 318.38 g/mol, XLogP of -0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 95766756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).