tert-butyl 4-[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate

C18H28N6O4 — CID 111034313

IUPACtert-butyl 4-[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CCNc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H28N6O4/c1-18(2,3)28-17(25)23-12-10-22(11-13-23)16(19)21-9-8-20-14-6-4-5-7-15(14)24(26)27/h4-7,20H,8-13H2,1-3H3,(H2,19,21)
InChIKeyLIBWIWBBGPZWPO-UHFFFAOYSA-N
MW392.46 g/mol
LogP1.87
Rot. Bonds5

About tert-butyl 4-[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111034313) has the molecular formula C18H28N6O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is tert-butyl 4-[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111034313
Molecular FormulaC18H28N6O4
Molecular Weight392.46 g/mol
Exact Mass392.22
IUPAC Nametert-butyl 4-[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CCNc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H28N6O4/c1-18(2,3)28-17(25)23-12-10-22(11-13-23)16(19)21-9-8-20-14-6-4-5-7-15(14)24(26)27/h4-7,20H,8-13H2,1-3H3,(H2,19,21)
InChIKeyLIBWIWBBGPZWPO-UHFFFAOYSA-N
XLogP1.87
TPSA126.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111034303
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl 4-[N'-[2-(quinolin-2-ylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111079564
tert-butyl 4-[N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111064866
tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111024926
tert-butyl (3R,4S)-3-methyl-4-[2-(2-nitroanilino)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 97247486
ethyl 4-[[N-ethyl-N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329021
tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111803385
tert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111078745
1-(2-methoxyphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine
CID 111034253
tert-butyl 4-[N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111033920
tert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate
CID 154638087

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate (CID 111034313) is tert-butyl 4-[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(/C(N)=N/CCNc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is LIBWIWBBGPZWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O4/c1-18(2,3)28-17(25)23-12-10-22(11-13-23)16(19)21-9-8-20-14-6-4-5-7-15(14)24(26)27/h4-7,20H,8-13H2,1-3H3,(H2,19,21).
What are the key properties of tert-butyl 4-[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111034313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).