methyl (E)-3-[4-(4-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate

C18H20N4O4 — CID 133279836

IUPACmethyl (E)-3-[4-(4-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N2CCC(n3ccnc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O4/c1-26-18(23)5-3-14-2-4-16(17(12-14)22(24)25)20-9-6-15(7-10-20)21-11-8-19-13-21/h2-5,8,11-13,15H,6-7,9-10H2,1H3/b5-3+
InChIKeyAMLKSWJIVMWSEX-HWKANZROSA-N
MW356.38 g/mol
LogP2.82
Rot. Bonds5

About methyl (E)-3-[4-(4-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate

methyl (E)-3-[4-(4-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate (PubChem CID 133279836) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl (E)-3-[4-(4-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(4-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate
PubChem CID133279836
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Namemethyl (E)-3-[4-(4-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N2CCC(n3ccnc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O4/c1-26-18(23)5-3-14-2-4-16(17(12-14)22(24)25)20-9-6-15(7-10-20)21-11-8-19-13-21/h2-5,8,11-13,15H,6-7,9-10H2,1H3/b5-3+
InChIKeyAMLKSWJIVMWSEX-HWKANZROSA-N
XLogP2.82
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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 (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 3-[3-nitro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]prop-2-enoate
CID 72684929
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
methyl (E)-3-[4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 133271903
methyl 3-[4-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 126809518
methyl (E)-3-[4-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55560750
methyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 98479897
ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 132557380
(E)-3-[4-(3-methoxypyrrolidin-1-yl)-3-nitrophenyl]prop-2-enoic acid
CID 103536012
methyl (E)-3-[4-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 52501996
methyl (E)-3-[4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 133487188
methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(4-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(4-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate (CID 133279836) is methyl (E)-3-[4-(4-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(4-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(4-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(N2CCC(n3ccnc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (E)-3-[4-(4-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate?
The InChIKey is AMLKSWJIVMWSEX-HWKANZROSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-26-18(23)5-3-14-2-4-16(17(12-14)22(24)25)20-9-6-15(7-10-20)21-11-8-19-13-21/h2-5,8,11-13,15H,6-7,9-10H2,1H3/b5-3+.
What are the key properties of methyl (E)-3-[4-(4-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate?
methyl (E)-3-[4-(4-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate has a molecular weight of 356.38 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(4-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 133279836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).