1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone

C16H21N3O3 — CID 126799978

IUPAC1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(CC2CC2)CC1
InChIInChI=1S/C16H21N3O3/c20-16(11-13-3-5-15(6-4-13)19(21)22)18-9-7-17(8-10-18)12-14-1-2-14/h3-6,14H,1-2,7-12H2
InChIKeyXJEWUVGFKVXOLT-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.69
Rot. Bonds5

About 1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone

1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone (PubChem CID 126799978) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
PubChem CID126799978
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(CC2CC2)CC1
InChIInChI=1S/C16H21N3O3/c20-16(11-13-3-5-15(6-4-13)19(21)22)18-9-7-17(8-10-18)12-14-1-2-14/h3-6,14H,1-2,7-12H2
InChIKeyXJEWUVGFKVXOLT-UHFFFAOYSA-N
XLogP1.69
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]ethanone
CID 96529063
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43390899
2-[4-(aminomethyl)phenyl]-1-[4-(cyclopropylmethyl)piperazin-1-yl]ethanone
CID 63589421
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone
CID 1247704
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride
CID 119562587
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
1-(3-aminoazetidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 65245101
2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402554
1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 62916916
1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 55564136

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone (CID 126799978) is 1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone is O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(CC2CC2)CC1.
What is the InChIKey of 1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone?
The InChIKey is XJEWUVGFKVXOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c20-16(11-13-3-5-15(6-4-13)19(21)22)18-9-7-17(8-10-18)12-14-1-2-14/h3-6,14H,1-2,7-12H2.
What are the key properties of 1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone?
1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone has a molecular weight of 303.36 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 126799978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).