(E)-but-2-enedioic acid;N-methyl-N-[(4-nitrophenyl)methyl]-1-[1-(4-nitrophenyl)piperidin-4-yl]methanamine

C24H28N4O8 — CID 19092266

IUPAC(E)-but-2-enedioic acid;N-methyl-N-[(4-nitrophenyl)methyl]-1-[1-(4-nitrophenyl)piperidin-4-yl]methanamine
SMILESCN(Cc1ccc([N+](=O)[O-])cc1)CC1CCN(c2ccc([N+](=O)[O-])cc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24N4O4.C4H4O4/c1-21(14-16-2-4-19(5-3-16)23(25)26)15-17-10-12-22(13-11-17)18-6-8-20(9-7-18)24(27)28;5-3(6)1-2-4(7)8/h2-9,17H,10-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCLKJNFOBHIEFGI-WLHGVMLRSA-N
MW500.51 g/mol
LogP3.56
Rot. Bonds9

About (E)-but-2-enedioic acid;N-methyl-N-[(4-nitrophenyl)methyl]-1-[1-(4-nitrophenyl)piperidin-4-yl]methanamine

(E)-but-2-enedioic acid;N-methyl-N-[(4-nitrophenyl)methyl]-1-[1-(4-nitrophenyl)piperidin-4-yl]methanamine (PubChem CID 19092266) has the molecular formula C24H28N4O8 and a molecular weight of 500.51 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-methyl-N-[(4-nitrophenyl)methyl]-1-[1-(4-nitrophenyl)piperidin-4-yl]methanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-methyl-N-[(4-nitrophenyl)methyl]-1-[1-(4-nitrophenyl)piperidin-4-yl]methanamine
PubChem CID19092266
Molecular FormulaC24H28N4O8
Molecular Weight500.51 g/mol
Exact Mass500.19
IUPAC Name(E)-but-2-enedioic acid;N-methyl-N-[(4-nitrophenyl)methyl]-1-[1-(4-nitrophenyl)piperidin-4-yl]methanamine
SMILESCN(Cc1ccc([N+](=O)[O-])cc1)CC1CCN(c2ccc([N+](=O)[O-])cc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24N4O4.C4H4O4/c1-21(14-16-2-4-19(5-3-16)23(25)26)15-17-10-12-22(13-11-17)18-6-8-20(9-7-18)24(27)28;5-3(6)1-2-4(7)8/h2-9,17H,10-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCLKJNFOBHIEFGI-WLHGVMLRSA-N
XLogP3.56
TPSA167.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-methyl-1-(4-nitrophenyl)-N-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 19784343
N-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline
CID 144902442
N-methyl-2-(4-nitrophenyl)-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 34470185
N-[(4-chlorophenyl)methyl]-N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 8590755
[2-methyl-1-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-yl]carbamic acid
CID 175034758
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454
[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 67148678
1-[3-[[methyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495365
1-(4-nitrophenyl)-4-propylazepane
CID 163444919
N-methyl-N-[1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide
CID 21105631
1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63032721

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-methyl-N-[(4-nitrophenyl)methyl]-1-[1-(4-nitrophenyl)piperidin-4-yl]methanamine?
The IUPAC name of (E)-but-2-enedioic acid;N-methyl-N-[(4-nitrophenyl)methyl]-1-[1-(4-nitrophenyl)piperidin-4-yl]methanamine (CID 19092266) is (E)-but-2-enedioic acid;N-methyl-N-[(4-nitrophenyl)methyl]-1-[1-(4-nitrophenyl)piperidin-4-yl]methanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-methyl-N-[(4-nitrophenyl)methyl]-1-[1-(4-nitrophenyl)piperidin-4-yl]methanamine?
The canonical SMILES for (E)-but-2-enedioic acid;N-methyl-N-[(4-nitrophenyl)methyl]-1-[1-(4-nitrophenyl)piperidin-4-yl]methanamine is CN(Cc1ccc([N+](=O)[O-])cc1)CC1CCN(c2ccc([N+](=O)[O-])cc2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-methyl-N-[(4-nitrophenyl)methyl]-1-[1-(4-nitrophenyl)piperidin-4-yl]methanamine?
The InChIKey is CLKJNFOBHIEFGI-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H24N4O4.C4H4O4/c1-21(14-16-2-4-19(5-3-16)23(25)26)15-17-10-12-22(13-11-17)18-6-8-20(9-7-18)24(27)28;5-3(6)1-2-4(7)8/h2-9,17H,10-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-methyl-N-[(4-nitrophenyl)methyl]-1-[1-(4-nitrophenyl)piperidin-4-yl]methanamine?
(E)-but-2-enedioic acid;N-methyl-N-[(4-nitrophenyl)methyl]-1-[1-(4-nitrophenyl)piperidin-4-yl]methanamine has a molecular weight of 500.51 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-methyl-N-[(4-nitrophenyl)methyl]-1-[1-(4-nitrophenyl)piperidin-4-yl]methanamine is sourced from PubChem (CID 19092266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).