ethyl 4-[2-ethoxyethyl-(3-nitro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate

C17H25N5O6 — CID 19911516

IUPACethyl 4-[2-ethoxyethyl-(3-nitro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate
SMILESCCOCCN(C(=O)N1CCN(C(=O)OCC)CC1)c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C17H25N5O6/c1-3-27-13-12-21(15-14(22(25)26)6-5-7-18-15)16(23)19-8-10-20(11-9-19)17(24)28-4-2/h5-7H,3-4,8-13H2,1-2H3
InChIKeyACNSUONRDHNPNF-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.73
Rot. Bonds7

About ethyl 4-[2-ethoxyethyl-(3-nitro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate

ethyl 4-[2-ethoxyethyl-(3-nitro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate (PubChem CID 19911516) has the molecular formula C17H25N5O6 and a molecular weight of 395.42 g/mol. Its IUPAC name is ethyl 4-[2-ethoxyethyl-(3-nitro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-ethoxyethyl-(3-nitro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate
PubChem CID19911516
Molecular FormulaC17H25N5O6
Molecular Weight395.42 g/mol
Exact Mass395.18
IUPAC Nameethyl 4-[2-ethoxyethyl-(3-nitro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate
SMILESCCOCCN(C(=O)N1CCN(C(=O)OCC)CC1)c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C17H25N5O6/c1-3-27-13-12-21(15-14(22(25)26)6-5-7-18-15)16(23)19-8-10-20(11-9-19)17(24)28-4-2/h5-7H,3-4,8-13H2,1-2H3
InChIKeyACNSUONRDHNPNF-UHFFFAOYSA-N
XLogP1.73
TPSA118.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate
CID 133185650
N-ethyl-N-(3-nitro-2-pyridinyl)propanamide
CID 155572515
ethyl 2-[cyclopropyl-(3-nitro-2-pyridinyl)amino]acetate
CID 62006677
diethyl 2-[methyl-(3-nitro-2-pyridinyl)hydrazinylidene]propanedioate
CID 10639679
diethyl 2-(3-nitro-2-pyridinyl)propanedioate
CID 13147345
ethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 12919353
ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444853
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682
ethyl 4-(3-pyridin-2-ylpropanoyl)piperazine-1-carboxylate
CID 110389199
ethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate
CID 40547203
ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane
CID 142827395
ethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate
CID 7058825

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-ethoxyethyl-(3-nitro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-ethoxyethyl-(3-nitro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate (CID 19911516) is ethyl 4-[2-ethoxyethyl-(3-nitro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-ethoxyethyl-(3-nitro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-ethoxyethyl-(3-nitro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate is CCOCCN(C(=O)N1CCN(C(=O)OCC)CC1)c1ncccc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-[2-ethoxyethyl-(3-nitro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate?
The InChIKey is ACNSUONRDHNPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O6/c1-3-27-13-12-21(15-14(22(25)26)6-5-7-18-15)16(23)19-8-10-20(11-9-19)17(24)28-4-2/h5-7H,3-4,8-13H2,1-2H3.
What are the key properties of ethyl 4-[2-ethoxyethyl-(3-nitro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate?
ethyl 4-[2-ethoxyethyl-(3-nitro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-ethoxyethyl-(3-nitro-2-pyridinyl)carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19911516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).