N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide

C25H30N4O5 — CID 52703326

IUPACN-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESO=C(COc1ccc(CCNC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1)NC1CC1
InChIInChI=1S/C25H30N4O5/c30-24(27-20-7-8-20)17-34-21-9-5-18(6-10-21)11-14-26-25(31)19-12-15-28(16-13-19)22-3-1-2-4-23(22)29(32)33/h1-6,9-10,19-20H,7-8,11-17H2,(H,26,31)(H,27,30)
InChIKeyJJOWUVKJRXLLCA-UHFFFAOYSA-N
MW466.54 g/mol
LogP2.83
Rot. Bonds10

About N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide

N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (PubChem CID 52703326) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
PubChem CID52703326
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC NameN-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
SMILESO=C(COc1ccc(CCNC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1)NC1CC1
InChIInChI=1S/C25H30N4O5/c30-24(27-20-7-8-20)17-34-21-9-5-18(6-10-21)11-14-26-25(31)19-12-15-28(16-13-19)22-3-1-2-4-23(22)29(32)33/h1-6,9-10,19-20H,7-8,11-17H2,(H,26,31)(H,27,30)
InChIKeyJJOWUVKJRXLLCA-UHFFFAOYSA-N
XLogP2.83
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.83
H-Bond Donors ≤ 52
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-[2-(4-ethoxyphenoxy)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9022621
[2-(cyclohexylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835754
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 52703255
N-(2-methoxyethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 27659238
1-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide
CID 51326573
1-(2-nitrophenyl)-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 42119835
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 26993493
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
3-amino-N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119741718
2-[4-[2-[[amino-(2-phenylethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111075226
1-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
CID 55933323

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide (CID 52703326) is N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is O=C(COc1ccc(CCNC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1)NC1CC1.
What is the InChIKey of N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is JJOWUVKJRXLLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5/c30-24(27-20-7-8-20)17-34-21-9-5-18(6-10-21)11-14-26-25(31)19-12-15-28(16-13-19)22-3-1-2-4-23(22)29(32)33/h1-6,9-10,19-20H,7-8,11-17H2,(H,26,31)(H,27,30).
What are the key properties of N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide?
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 466.54 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 52703326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).