N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide

C26H34N4O3 — CID 46579766

IUPACN-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCC1CCN(Cc2ccc(CNC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)cc2)CC1
InChIInChI=1S/C26H34N4O3/c1-20-10-14-28(15-11-20)19-22-8-6-21(7-9-22)18-27-26(31)23-12-16-29(17-13-23)24-4-2-3-5-25(24)30(32)33/h2-9,20,23H,10-19H2,1H3,(H,27,31)
InChIKeyDICSGSITERZWHQ-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.36
Rot. Bonds7

About N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide

N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (PubChem CID 46579766) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
PubChem CID46579766
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC NameN-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCC1CCN(Cc2ccc(CNC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)cc2)CC1
InChIInChI=1S/C26H34N4O3/c1-20-10-14-28(15-11-20)19-22-8-6-21(7-9-22)18-27-26(31)23-12-16-29(17-13-23)24-4-2-3-5-25(24)30(32)33/h2-9,20,23H,10-19H2,1H3,(H,27,31)
InChIKeyDICSGSITERZWHQ-UHFFFAOYSA-N
XLogP4.36
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55728023
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55812319
N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 26653391
N-[(3-carbamoylphenyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 32636358
N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-(2-nitrophenyl)acetamide
CID 47038041
N-[(6-methyl-2-pyridinyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 87041286
N-(2-methoxyethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 27659238
N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 27818193
N-[(2-ethoxy-3-pyridinyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 37487616
1-(2-nitrophenyl)-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 42119835
1-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide
CID 51326573
N-[(2R)-3-methylbutan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 40809904

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (CID 46579766) is N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is CC1CCN(Cc2ccc(CNC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)cc2)CC1.
What is the InChIKey of N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is DICSGSITERZWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-20-10-14-28(15-11-20)19-22-8-6-21(7-9-22)18-27-26(31)23-12-16-29(17-13-23)24-4-2-3-5-25(24)30(32)33/h2-9,20,23H,10-19H2,1H3,(H,27,31).
What are the key properties of N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 46579766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).