methyl 1-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitroanilino]propyl]piperidine-4-carboxylate

C20H27N3O6 — CID 75415750

IUPACmethyl 1-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitroanilino]propyl]piperidine-4-carboxylate
SMILESCOC(=O)/C=C/c1ccc(NCCCN2CCC(C(=O)OC)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H27N3O6/c1-28-19(24)7-5-15-4-6-17(18(14-15)23(26)27)21-10-3-11-22-12-8-16(9-13-22)20(25)29-2/h4-7,14,16,21H,3,8-13H2,1-2H3/b7-5+
InChIKeyHSCXDFPMWDIVLO-FNORWQNLSA-N
MW405.45 g/mol
LogP2.47
Rot. Bonds9

About methyl 1-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitroanilino]propyl]piperidine-4-carboxylate

methyl 1-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitroanilino]propyl]piperidine-4-carboxylate (PubChem CID 75415750) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl 1-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitroanilino]propyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitroanilino]propyl]piperidine-4-carboxylate
PubChem CID75415750
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Namemethyl 1-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitroanilino]propyl]piperidine-4-carboxylate
SMILESCOC(=O)/C=C/c1ccc(NCCCN2CCC(C(=O)OC)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H27N3O6/c1-28-19(24)7-5-15-4-6-17(18(14-15)23(26)27)21-10-3-11-22-12-8-16(9-13-22)20(25)29-2/h4-7,14,16,21H,3,8-13H2,1-2H3/b7-5+
InChIKeyHSCXDFPMWDIVLO-FNORWQNLSA-N
XLogP2.47
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl 1-[3-(2-cyano-4-nitroanilino)propyl]piperidine-4-carboxylate
CID 75415501
methyl (E)-3-[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]prop-2-enoate
CID 133399830
4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 60666961
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
methyl (E)-3-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]-3-nitrophenyl]prop-2-enoate
CID 95690016
(E)-3-[4-(3-hydroxypropylamino)-3-nitrophenyl]prop-2-enoic acid
CID 131885877
methyl (E)-3-[4-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-3-nitrophenyl]prop-2-enoate
CID 55560564
methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate
CID 76869863
methyl (E)-3-[4-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-3-nitrophenyl]prop-2-enoate
CID 133347863
methyl 3-[3-nitro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]prop-2-enoate
CID 72684929
4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde
CID 115279399
methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
CID 169479494

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitroanilino]propyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitroanilino]propyl]piperidine-4-carboxylate (CID 75415750) is methyl 1-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitroanilino]propyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitroanilino]propyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitroanilino]propyl]piperidine-4-carboxylate is COC(=O)/C=C/c1ccc(NCCCN2CCC(C(=O)OC)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 1-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitroanilino]propyl]piperidine-4-carboxylate?
The InChIKey is HSCXDFPMWDIVLO-FNORWQNLSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-28-19(24)7-5-15-4-6-17(18(14-15)23(26)27)21-10-3-11-22-12-8-16(9-13-22)20(25)29-2/h4-7,14,16,21H,3,8-13H2,1-2H3/b7-5+.
What are the key properties of methyl 1-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitroanilino]propyl]piperidine-4-carboxylate?
methyl 1-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitroanilino]propyl]piperidine-4-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitroanilino]propyl]piperidine-4-carboxylate is sourced from PubChem (CID 75415750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).