ethyl 4-[4-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate

C21H28N4O6 — CID 39028814

IUPACethyl 4-[4-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCCNC(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H28N4O6/c1-2-31-21(28)24-14-11-17(12-15-24)23-20(27)8-5-13-22-19(26)10-9-16-6-3-4-7-18(16)25(29)30/h3-4,6-7,9-10,17H,2,5,8,11-15H2,1H3,(H,22,26)(H,23,27)/b10-9+
InChIKeyCXJZPXCDUJZWMF-MDZDMXLPSA-N
MW432.48 g/mol
LogP2.24
Rot. Bonds9

About ethyl 4-[4-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate

ethyl 4-[4-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate (PubChem CID 39028814) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is ethyl 4-[4-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate
PubChem CID39028814
Molecular FormulaC21H28N4O6
Molecular Weight432.48 g/mol
Exact Mass432.20
IUPAC Nameethyl 4-[4-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCCNC(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H28N4O6/c1-2-31-21(28)24-14-11-17(12-15-24)23-20(27)8-5-13-22-19(26)10-9-16-6-3-4-7-18(16)25(29)30/h3-4,6-7,9-10,17H,2,5,8,11-15H2,1H3,(H,22,26)(H,23,27)/b10-9+
InChIKeyCXJZPXCDUJZWMF-MDZDMXLPSA-N
XLogP2.24
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.24
H-Bond Donors ≤ 52
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

ethyl 4-[4-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate
CID 39028323
ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate
CID 76930238
ethyl 4-[4-[(4-nitrobenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39611721
ethyl 4-[4-(3-phenylpropanoylamino)butanoylamino]piperidine-1-carboxylate
CID 39611703
(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide
CID 70513240
N-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-nitrophenyl)prop-2-enamide
CID 72684591
ethyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542203
N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-3-(2-nitrophenyl)prop-2-enamide
CID 76878728
ethyl 4-[4-[(2-benzamidobenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39610496
ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate
CID 22380652
(E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide
CID 103709018
ethyl 4-[[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111034303

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate (CID 39028814) is ethyl 4-[4-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CCCNC(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[4-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate?
The InChIKey is CXJZPXCDUJZWMF-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H28N4O6/c1-2-31-21(28)24-14-11-17(12-15-24)23-20(27)8-5-13-22-19(26)10-9-16-6-3-4-7-18(16)25(29)30/h3-4,6-7,9-10,17H,2,5,8,11-15H2,1H3,(H,22,26)(H,23,27)/b10-9+.
What are the key properties of ethyl 4-[4-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate?
ethyl 4-[4-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate has a molecular weight of 432.48 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]butanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 39028814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).