N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide

C18H25N3O2 — CID 177014211

IUPACN-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide
SMILESC=C(CN1CCN(C2COC2)CC1)C(=O)NCc1ccccc1
InChIInChI=1S/C18H25N3O2/c1-15(18(22)19-11-16-5-3-2-4-6-16)12-20-7-9-21(10-8-20)17-13-23-14-17/h2-6,17H,1,7-14H2,(H,19,22)
InChIKeyGXBJVJXSLGPIQM-UHFFFAOYSA-N
MW315.42 g/mol
LogP0.88
Rot. Bonds6

About N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide

N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide (PubChem CID 177014211) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide
PubChem CID177014211
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC NameN-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide
SMILESC=C(CN1CCN(C2COC2)CC1)C(=O)NCc1ccccc1
InChIInChI=1S/C18H25N3O2/c1-15(18(22)19-11-16-5-3-2-4-6-16)12-20-7-9-21(10-8-20)17-13-23-14-17/h2-6,17H,1,7-14H2,(H,19,22)
InChIKeyGXBJVJXSLGPIQM-UHFFFAOYSA-N
XLogP0.88
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)prop-2-enamide
CID 177014569
2-[4-(azetidin-3-yl)piperazin-1-yl]-N-benzylacetamide
CID 66202371
N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide;N-(7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide
CID 177014713
N-[(4S,5R)-7-ethyl-3-methyl-4-[3-[[2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 176758143
(Z)-N-methyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-N-phenylbut-2-enamide
CID 177014936
N-benzyl-4-(oxolan-3-yl)-1,4-diazepane-1-carboxamide
CID 134160951
N-benzyl-2-methylidenepentanamide
CID 130015312
N-benzyl-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide
CID 108508950
N-benzyl-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 110874461
N-benzyl-4-(2-morpholin-4-ylacetyl)piperazine-1-carboxamide
CID 24664690
N'-benzyl-N-[2-(4-morpholin-4-ylphenyl)ethyl]oxamide
CID 16891636
N-benzyl-2-[4-[2-(N-benzylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 24596417

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide?
The IUPAC name of N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide (CID 177014211) is N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide?
The canonical SMILES for N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide is C=C(CN1CCN(C2COC2)CC1)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide?
The InChIKey is GXBJVJXSLGPIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-15(18(22)19-11-16-5-3-2-4-6-16)12-20-7-9-21(10-8-20)17-13-23-14-17/h2-6,17H,1,7-14H2,(H,19,22).
What are the key properties of N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide?
N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide has a molecular weight of 315.42 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enamide is sourced from PubChem (CID 177014211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).