N-(4-nitrophenyl)-2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]acetamide

C20H27N5O3 — CID 90494209

IUPACN-(4-nitrophenyl)-2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]acetamide
SMILESCC(C)c1nccn1CC1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H27N5O3/c1-15(2)20-21-9-12-24(20)13-16-7-10-23(11-8-16)14-19(26)22-17-3-5-18(6-4-17)25(27)28/h3-6,9,12,15-16H,7-8,10-11,13-14H2,1-2H3,(H,22,26)
InChIKeyWKJKOKGRRVGRAO-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.27
Rot. Bonds7

About N-(4-nitrophenyl)-2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]acetamide

N-(4-nitrophenyl)-2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]acetamide (PubChem CID 90494209) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is N-(4-nitrophenyl)-2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]acetamide
PubChem CID90494209
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC NameN-(4-nitrophenyl)-2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]acetamide
SMILESCC(C)c1nccn1CC1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H27N5O3/c1-15(2)20-21-9-12-24(20)13-16-7-10-23(11-8-16)14-19(26)22-17-3-5-18(6-4-17)25(27)28/h3-6,9,12,15-16H,7-8,10-11,13-14H2,1-2H3,(H,22,26)
InChIKeyWKJKOKGRRVGRAO-UHFFFAOYSA-N
XLogP3.27
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.27
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

2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 90494205
N-(3-methylphenyl)-2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]acetamide
CID 90494174
N-(4-acetamidophenyl)-2-[4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]acetamide
CID 90494672
N-(4-fluorophenyl)-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine-1-carboxamide
CID 90494299
2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-N-(4-ethylphenyl)acetamide
CID 90493958
N-(4-bromophenyl)-2-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]acetamide
CID 90561231
1-piperidin-1-yl-2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 90494161
2-(azocan-1-yl)-N-(4-nitrophenyl)acetamide
CID 8583783
2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 90493982
1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]butan-1-one
CID 90492830
methyl 5-[[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]methyl]furan-2-carboxylate
CID 90494265
1-(2,3-dihydroindol-1-yl)-2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 90494169

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]acetamide?
The IUPAC name of N-(4-nitrophenyl)-2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]acetamide (CID 90494209) is N-(4-nitrophenyl)-2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]acetamide.
What is the SMILES notation for N-(4-nitrophenyl)-2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]acetamide?
The canonical SMILES for N-(4-nitrophenyl)-2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]acetamide is CC(C)c1nccn1CC1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-(4-nitrophenyl)-2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]acetamide?
The InChIKey is WKJKOKGRRVGRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-15(2)20-21-9-12-24(20)13-16-7-10-23(11-8-16)14-19(26)22-17-3-5-18(6-4-17)25(27)28/h3-6,9,12,15-16H,7-8,10-11,13-14H2,1-2H3,(H,22,26).
What are the key properties of N-(4-nitrophenyl)-2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]acetamide?
N-(4-nitrophenyl)-2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]acetamide has a molecular weight of 385.47 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 90494209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).