ethyl 4-[[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate

C17H26N6O4 — CID 111034303

IUPACethyl 4-[[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCNc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N6O4/c1-2-27-17(24)22-11-7-13(8-12-22)21-16(18)20-10-9-19-14-5-3-4-6-15(14)23(25)26/h3-6,13,19H,2,7-12H2,1H3,(H3,18,20,21)
InChIKeyUWDNEEDJTWLPKW-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.53
Rot. Bonds7

About ethyl 4-[[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111034303) has the molecular formula C17H26N6O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111034303
Molecular FormulaC17H26N6O4
Molecular Weight378.43 g/mol
Exact Mass378.20
IUPAC Nameethyl 4-[[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCNc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N6O4/c1-2-27-17(24)22-11-7-13(8-12-22)21-16(18)20-10-9-19-14-5-3-4-6-15(14)23(25)26/h3-6,13,19H,2,7-12H2,1H3,(H3,18,20,21)
InChIKeyUWDNEEDJTWLPKW-UHFFFAOYSA-N
XLogP1.53
TPSA135.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.53
H-Bond Donors ≤ 53
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'}

Analyze ethyl 4-[[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[N-ethyl-N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329021
tert-butyl 4-[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111034313
ethyl 4-[[N'-(2-benzamidoethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042717
ethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111064855
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-nitroanilino)propanamide
CID 55950137
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111809840
ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044387
ethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111078737
ethyl 4-[3-(2-cyanoanilino)propanoylamino]piperidine-1-carboxylate
CID 109028898
ethyl 4-[[N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044619
ethyl 4-[[N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111062597

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111034303) is ethyl 4-[[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CCNc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is UWDNEEDJTWLPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O4/c1-2-27-17(24)22-11-7-13(8-12-22)21-16(18)20-10-9-19-14-5-3-4-6-15(14)23(25)26/h3-6,13,19H,2,7-12H2,1H3,(H3,18,20,21).
What are the key properties of ethyl 4-[[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111034303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).