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

C25H33N5O3 — CID 55728023

IUPACN-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCN1CCN(Cc2ccc(CNC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)cc2)CC1
InChIInChI=1S/C25H33N5O3/c1-27-14-16-28(17-15-27)19-21-8-6-20(7-9-21)18-26-25(31)22-10-12-29(13-11-22)23-4-2-3-5-24(23)30(32)33/h2-9,22H,10-19H2,1H3,(H,26,31)
InChIKeyGEQDKHQBHBQIGD-UHFFFAOYSA-N
MW451.57 g/mol
LogP2.88
Rot. Bonds7

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

N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (PubChem CID 55728023) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
PubChem CID55728023
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC NameN-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESCN1CCN(Cc2ccc(CNC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)cc2)CC1
InChIInChI=1S/C25H33N5O3/c1-27-14-16-28(17-15-27)19-21-8-6-20(7-9-21)18-26-25(31)22-10-12-29(13-11-22)23-4-2-3-5-24(23)30(32)33/h2-9,22H,10-19H2,1H3,(H,26,31)
InChIKeyGEQDKHQBHBQIGD-UHFFFAOYSA-N
XLogP2.88
TPSA81.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 46579766
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55812319
N-(4-methylpiperazin-1-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9205519
N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 26653391
N-[(3-carbamoylphenyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 32636358
1-(2-nitrophenyl)-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 42119835
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
(4-benzyl-1,4-diazepan-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 16613193
N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 27818193
1-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
CID 55933323
1-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide
CID 51326573

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (CID 55728023) is N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is CN1CCN(Cc2ccc(CNC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)cc2)CC1.
What is the InChIKey of N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is GEQDKHQBHBQIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-27-14-16-28(17-15-27)19-21-8-6-20(7-9-21)18-26-25(31)22-10-12-29(13-11-22)23-4-2-3-5-24(23)30(32)33/h2-9,22H,10-19H2,1H3,(H,26,31).
What are the key properties of N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 55728023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).