1-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidine-4-carboxamide

C22H29N7O3 — CID 55933323

IUPAC1-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
SMILESO=C(NCCN1CCN(c2ncccn2)CC1)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H29N7O3/c30-21(18-6-11-27(12-7-18)19-4-1-2-5-20(19)29(31)32)23-10-13-26-14-16-28(17-15-26)22-24-8-3-9-25-22/h1-5,8-9,18H,6-7,10-17H2,(H,23,30)
InChIKeyYLNHEIBFSWRCFJ-UHFFFAOYSA-N
MW439.52 g/mol
LogP1.54
Rot. Bonds7

About 1-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidine-4-carboxamide

1-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidine-4-carboxamide (PubChem CID 55933323) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
PubChem CID55933323
Molecular FormulaC22H29N7O3
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC Name1-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
SMILESO=C(NCCN1CCN(c2ncccn2)CC1)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H29N7O3/c30-21(18-6-11-27(12-7-18)19-4-1-2-5-20(19)29(31)32)23-10-13-26-14-16-28(17-15-26)22-24-8-3-9-25-22/h1-5,8-9,18H,6-7,10-17H2,(H,23,30)
InChIKeyYLNHEIBFSWRCFJ-UHFFFAOYSA-N
XLogP1.54
TPSA107.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-(2-nitrophenyl)-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 42119835
2-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 60545132
N-(2-methoxyethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 27659238
N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 25356834
N-[2-(4-ethoxyphenoxy)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9022621
N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55728023
N-[(2-ethoxy-3-pyridinyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 37487616
1-butanoyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
CID 55931675
1-(2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 26861360
N-(2-anilino-2-oxoethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55836642
N-(3-methyl-2-pyridinyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 35031896
N-(2-phenylethyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 1442082

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidine-4-carboxamide (CID 55933323) is 1-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidine-4-carboxamide is O=C(NCCN1CCN(c2ncccn2)CC1)C1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidine-4-carboxamide?
The InChIKey is YLNHEIBFSWRCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3/c30-21(18-6-11-27(12-7-18)19-4-1-2-5-20(19)29(31)32)23-10-13-26-14-16-28(17-15-26)22-24-8-3-9-25-22/h1-5,8-9,18H,6-7,10-17H2,(H,23,30).
What are the key properties of 1-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidine-4-carboxamide?
1-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 55933323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).