3-oxo-N-(oxolan-2-ylmethyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide

C21H29N3O3 — CID 108943657

IUPAC3-oxo-N-(oxolan-2-ylmethyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
SMILESO=C(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)NCC1CCCO1
InChIInChI=1S/C21H29N3O3/c25-20(22-17-19-9-5-15-27-19)16-21(26)24-13-11-23(12-14-24)10-4-8-18-6-2-1-3-7-18/h1-4,6-8,19H,5,9-17H2,(H,22,25)/b8-4+
InChIKeyQYPLEWNTZQCMCX-XBXARRHUSA-N
MW371.48 g/mol
LogP1.53
Rot. Bonds7

About 3-oxo-N-(oxolan-2-ylmethyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide

3-oxo-N-(oxolan-2-ylmethyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide (PubChem CID 108943657) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-oxo-N-(oxolan-2-ylmethyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name3-oxo-N-(oxolan-2-ylmethyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
PubChem CID108943657
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name3-oxo-N-(oxolan-2-ylmethyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
SMILESO=C(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)NCC1CCCO1
InChIInChI=1S/C21H29N3O3/c25-20(22-17-19-9-5-15-27-19)16-21(26)24-13-11-23(12-14-24)10-4-8-18-6-2-1-3-7-18/h1-4,6-8,19H,5,9-17H2,(H,22,25)/b8-4+
InChIKeyQYPLEWNTZQCMCX-XBXARRHUSA-N
XLogP1.53
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[[(2R)-oxolan-2-yl]methyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 8689395
1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione
CID 108942741
3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide
CID 108943652
3-(4-benzylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 109015843
N-(oxolan-2-ylmethyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 18168423
N-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide
CID 126442087
N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218863
N-(2-ethylphenyl)-3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 108950759
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
oxolan-2-yl-[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]methanone
CID 45212096
2-oxo-N-(oxolan-2-ylmethyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 108507662
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(oxolan-2-ylmethyl)propanamide
CID 108943685

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(oxolan-2-ylmethyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide?
The IUPAC name of 3-oxo-N-(oxolan-2-ylmethyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide (CID 108943657) is 3-oxo-N-(oxolan-2-ylmethyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide.
What is the SMILES notation for 3-oxo-N-(oxolan-2-ylmethyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide?
The canonical SMILES for 3-oxo-N-(oxolan-2-ylmethyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide is O=C(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)NCC1CCCO1.
What is the InChIKey of 3-oxo-N-(oxolan-2-ylmethyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide?
The InChIKey is QYPLEWNTZQCMCX-XBXARRHUSA-N. The full InChI is InChI=1S/C21H29N3O3/c25-20(22-17-19-9-5-15-27-19)16-21(26)24-13-11-23(12-14-24)10-4-8-18-6-2-1-3-7-18/h1-4,6-8,19H,5,9-17H2,(H,22,25)/b8-4+.
What are the key properties of 3-oxo-N-(oxolan-2-ylmethyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide?
3-oxo-N-(oxolan-2-ylmethyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide has a molecular weight of 371.48 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(oxolan-2-ylmethyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 108943657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).