[1-[1-(4-acetyl-2-nitrophenyl)piperidin-4-yl]-2-methylpropyl]carbamic acid

C18H25N3O5 — CID 174590845

IUPAC[1-[1-(4-acetyl-2-nitrophenyl)piperidin-4-yl]-2-methylpropyl]carbamic acid
SMILESCC(=O)c1ccc(N2CCC(C(NC(=O)O)C(C)C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25N3O5/c1-11(2)17(19-18(23)24)13-6-8-20(9-7-13)15-5-4-14(12(3)22)10-16(15)21(25)26/h4-5,10-11,13,17,19H,6-9H2,1-3H3,(H,23,24)
InChIKeyPAVJAUCFNGNZNK-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.31
Rot. Bonds6

About [1-[1-(4-acetyl-2-nitrophenyl)piperidin-4-yl]-2-methylpropyl]carbamic acid

[1-[1-(4-acetyl-2-nitrophenyl)piperidin-4-yl]-2-methylpropyl]carbamic acid (PubChem CID 174590845) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is [1-[1-(4-acetyl-2-nitrophenyl)piperidin-4-yl]-2-methylpropyl]carbamic acid.

Molecular Properties

Compound Name[1-[1-(4-acetyl-2-nitrophenyl)piperidin-4-yl]-2-methylpropyl]carbamic acid
PubChem CID174590845
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name[1-[1-(4-acetyl-2-nitrophenyl)piperidin-4-yl]-2-methylpropyl]carbamic acid
SMILESCC(=O)c1ccc(N2CCC(C(NC(=O)O)C(C)C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25N3O5/c1-11(2)17(19-18(23)24)13-6-8-20(9-7-13)15-5-4-14(12(3)22)10-16(15)21(25)26/h4-5,10-11,13,17,19H,6-9H2,1-3H3,(H,23,24)
InChIKeyPAVJAUCFNGNZNK-UHFFFAOYSA-N
XLogP3.31
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
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

1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid
CID 106836203
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 2740758
1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 26437045
1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 36730016
1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048628
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone
CID 47417225
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 111429772
4-(4-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355

Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-acetyl-2-nitrophenyl)piperidin-4-yl]-2-methylpropyl]carbamic acid?
The IUPAC name of [1-[1-(4-acetyl-2-nitrophenyl)piperidin-4-yl]-2-methylpropyl]carbamic acid (CID 174590845) is [1-[1-(4-acetyl-2-nitrophenyl)piperidin-4-yl]-2-methylpropyl]carbamic acid.
What is the SMILES notation for [1-[1-(4-acetyl-2-nitrophenyl)piperidin-4-yl]-2-methylpropyl]carbamic acid?
The canonical SMILES for [1-[1-(4-acetyl-2-nitrophenyl)piperidin-4-yl]-2-methylpropyl]carbamic acid is CC(=O)c1ccc(N2CCC(C(NC(=O)O)C(C)C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of [1-[1-(4-acetyl-2-nitrophenyl)piperidin-4-yl]-2-methylpropyl]carbamic acid?
The InChIKey is PAVJAUCFNGNZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-11(2)17(19-18(23)24)13-6-8-20(9-7-13)15-5-4-14(12(3)22)10-16(15)21(25)26/h4-5,10-11,13,17,19H,6-9H2,1-3H3,(H,23,24).
What are the key properties of [1-[1-(4-acetyl-2-nitrophenyl)piperidin-4-yl]-2-methylpropyl]carbamic acid?
[1-[1-(4-acetyl-2-nitrophenyl)piperidin-4-yl]-2-methylpropyl]carbamic acid has a molecular weight of 363.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-acetyl-2-nitrophenyl)piperidin-4-yl]-2-methylpropyl]carbamic acid is sourced from PubChem (CID 174590845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).