ethyl 4-[4-[(4-nitrobenzoyl)amino]butanoylamino]piperidine-1-carboxylate

C19H26N4O6 — CID 39611721

IUPACethyl 4-[4-[(4-nitrobenzoyl)amino]butanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCCNC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H26N4O6/c1-2-29-19(26)22-12-9-15(10-13-22)21-17(24)4-3-11-20-18(25)14-5-7-16(8-6-14)23(27)28/h5-8,15H,2-4,9-13H2,1H3,(H,20,25)(H,21,24)
InChIKeyUAZRGTNBAOZKSD-UHFFFAOYSA-N
MW406.44 g/mol
LogP1.84
Rot. Bonds8

About ethyl 4-[4-[(4-nitrobenzoyl)amino]butanoylamino]piperidine-1-carboxylate

ethyl 4-[4-[(4-nitrobenzoyl)amino]butanoylamino]piperidine-1-carboxylate (PubChem CID 39611721) has the molecular formula C19H26N4O6 and a molecular weight of 406.44 g/mol. Its IUPAC name is ethyl 4-[4-[(4-nitrobenzoyl)amino]butanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-nitrobenzoyl)amino]butanoylamino]piperidine-1-carboxylate
PubChem CID39611721
Molecular FormulaC19H26N4O6
Molecular Weight406.44 g/mol
Exact Mass406.19
IUPAC Nameethyl 4-[4-[(4-nitrobenzoyl)amino]butanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCCNC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H26N4O6/c1-2-29-19(26)22-12-9-15(10-13-22)21-17(24)4-3-11-20-18(25)14-5-7-16(8-6-14)23(27)28/h5-8,15H,2-4,9-13H2,1H3,(H,20,25)(H,21,24)
InChIKeyUAZRGTNBAOZKSD-UHFFFAOYSA-N
XLogP1.84
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.84
H-Bond Donors ≤ 52
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

ethyl 4-[4-[(4-cyclohexylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39610234
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[4-[(2,4-dimethylbenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39611649
ethyl 4-[4-[(4-butoxy-3-methoxybenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39611533
ethyl 4-[4-[(2-benzamidobenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39610496
ethyl 4-[4-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate
CID 39028814
ethyl 4-[4-[(4-hexoxy-3-methoxybenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39611540
ethyl 4-[(3-methoxycarbonyl-5-nitrobenzoyl)amino]piperidine-1-carboxylate
CID 31843673
ethyl 4-[4-(3-phenylpropanoylamino)butanoylamino]piperidine-1-carboxylate
CID 39611703
ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate
CID 66738744
ethyl 4-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111491618
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-nitrobenzoyl)amino]butanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(4-nitrobenzoyl)amino]butanoylamino]piperidine-1-carboxylate (CID 39611721) is ethyl 4-[4-[(4-nitrobenzoyl)amino]butanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(4-nitrobenzoyl)amino]butanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(4-nitrobenzoyl)amino]butanoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CCCNC(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(4-nitrobenzoyl)amino]butanoylamino]piperidine-1-carboxylate?
The InChIKey is UAZRGTNBAOZKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O6/c1-2-29-19(26)22-12-9-15(10-13-22)21-17(24)4-3-11-20-18(25)14-5-7-16(8-6-14)23(27)28/h5-8,15H,2-4,9-13H2,1H3,(H,20,25)(H,21,24).
What are the key properties of ethyl 4-[4-[(4-nitrobenzoyl)amino]butanoylamino]piperidine-1-carboxylate?
ethyl 4-[4-[(4-nitrobenzoyl)amino]butanoylamino]piperidine-1-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-nitrobenzoyl)amino]butanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 39611721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).