butyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate

C19H23N3O6 — CID 17186949

IUPACbutyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H23N3O6/c1-2-3-12-28-18(24)13-16-19(25)20-10-11-21(16)17(23)9-6-14-4-7-15(8-5-14)22(26)27/h4-9,16H,2-3,10-13H2,1H3,(H,20,25)/b9-6+
InChIKeyAGCCOXLMYONKLV-RMKNXTFCSA-N
MW389.41 g/mol
LogP1.67
Rot. Bonds8

About butyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate

butyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17186949) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is butyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17186949
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Namebutyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H23N3O6/c1-2-3-12-28-18(24)13-16-19(25)20-10-11-21(16)17(23)9-6-14-4-7-15(8-5-14)22(26)27/h4-9,16H,2-3,10-13H2,1H3,(H,20,25)/b9-6+
InChIKeyAGCCOXLMYONKLV-RMKNXTFCSA-N
XLogP1.67
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

2-phenoxyethyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 17186923
propyl 2-[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 17176001
butyl 2-[(2S)-1-(4-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 9298121
ethyl 2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 905610
pentyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17176314
pentyl 2-[1-[(4-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073578
butyl 2-[1-(2-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4959143
2-phenylethyl 2-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 17195483
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
decyl 2-[1-[2-(4-methoxyphenyl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093864
pentyl 2-(1-heptanoyl-3-oxopiperazin-2-yl)acetate
CID 54789180
propyl 2-[1-[2-acetamido-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 4926296

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate (CID 17186949) is butyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of butyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is AGCCOXLMYONKLV-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-2-3-12-28-18(24)13-16-19(25)20-10-11-21(16)17(23)9-6-14-4-7-15(8-5-14)22(26)27/h4-9,16H,2-3,10-13H2,1H3,(H,20,25)/b9-6+.
What are the key properties of butyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 389.41 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17186949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).