butyl 2-[4-(2-nitrophenyl)piperazin-1-yl]acetate

C16H23N3O4 — CID 78821425

IUPACbutyl 2-[4-(2-nitrophenyl)piperazin-1-yl]acetate
SMILESCCCCOC(=O)CN1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H23N3O4/c1-2-3-12-23-16(20)13-17-8-10-18(11-9-17)14-6-4-5-7-15(14)19(21)22/h4-7H,2-3,8-13H2,1H3
InChIKeyCOLNAUREWJROFG-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.06
Rot. Bonds7

About butyl 2-[4-(2-nitrophenyl)piperazin-1-yl]acetate

butyl 2-[4-(2-nitrophenyl)piperazin-1-yl]acetate (PubChem CID 78821425) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is butyl 2-[4-(2-nitrophenyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[4-(2-nitrophenyl)piperazin-1-yl]acetate
PubChem CID78821425
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Namebutyl 2-[4-(2-nitrophenyl)piperazin-1-yl]acetate
SMILESCCCCOC(=O)CN1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H23N3O4/c1-2-3-12-23-16(20)13-17-8-10-18(11-9-17)14-6-4-5-7-15(14)19(21)22/h4-7H,2-3,8-13H2,1H3
InChIKeyCOLNAUREWJROFG-UHFFFAOYSA-N
XLogP2.06
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-methoxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 7108149
ethyl 2-[3-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]indol-1-yl]acetate
CID 139629760
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295
2-butylsulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 60546149
N-cyclopentyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 17396044
2-amino-3-methoxy-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120983662
butyl 2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]acetate
CID 78823510
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
4-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethoxy]benzonitrile
CID 27206774
3-(N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide
CID 34690444
4-(2-methoxyethoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
CID 60567246
2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile
CID 16656297

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-(2-nitrophenyl)piperazin-1-yl]acetate?
The IUPAC name of butyl 2-[4-(2-nitrophenyl)piperazin-1-yl]acetate (CID 78821425) is butyl 2-[4-(2-nitrophenyl)piperazin-1-yl]acetate.
What is the SMILES notation for butyl 2-[4-(2-nitrophenyl)piperazin-1-yl]acetate?
The canonical SMILES for butyl 2-[4-(2-nitrophenyl)piperazin-1-yl]acetate is CCCCOC(=O)CN1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of butyl 2-[4-(2-nitrophenyl)piperazin-1-yl]acetate?
The InChIKey is COLNAUREWJROFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-2-3-12-23-16(20)13-17-8-10-18(11-9-17)14-6-4-5-7-15(14)19(21)22/h4-7H,2-3,8-13H2,1H3.
What are the key properties of butyl 2-[4-(2-nitrophenyl)piperazin-1-yl]acetate?
butyl 2-[4-(2-nitrophenyl)piperazin-1-yl]acetate has a molecular weight of 321.38 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-(2-nitrophenyl)piperazin-1-yl]acetate is sourced from PubChem (CID 78821425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).