N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]-2,2-dimethylpropanamide

C17H24BrN3O3 — CID 133352828

IUPACN-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCC1CCCN(c2ccc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C17H24BrN3O3/c1-17(2,3)16(22)19-10-12-5-4-8-20(11-12)15-7-6-13(21(23)24)9-14(15)18/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,19,22)
InChIKeyHISSMLHAJIVWOO-UHFFFAOYSA-N
MW398.30 g/mol
LogP3.74
Rot. Bonds4

About N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]-2,2-dimethylpropanamide

N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]-2,2-dimethylpropanamide (PubChem CID 133352828) has the molecular formula C17H24BrN3O3 and a molecular weight of 398.30 g/mol. Its IUPAC name is N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]-2,2-dimethylpropanamide
PubChem CID133352828
Molecular FormulaC17H24BrN3O3
Molecular Weight398.30 g/mol
Exact Mass397.10
IUPAC NameN-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCC1CCCN(c2ccc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C17H24BrN3O3/c1-17(2,3)16(22)19-10-12-5-4-8-20(11-12)15-7-6-13(21(23)24)9-14(15)18/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,19,22)
InChIKeyHISSMLHAJIVWOO-UHFFFAOYSA-N
XLogP3.74
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241451
N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 95187085
N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241404
N-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide
CID 133274968
N-[[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 60595066
N-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide
CID 133274957
2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid
CID 79608690
1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone
CID 63845492
tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
CID 133328196
1-(2-bromo-4-nitrophenyl)azetidin-3-amine
CID 65250099
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide
CID 63267846
3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid
CID 82770518

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]-2,2-dimethylpropanamide (CID 133352828) is N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCC1CCCN(c2ccc([N+](=O)[O-])cc2Br)C1.
What is the InChIKey of N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]-2,2-dimethylpropanamide?
The InChIKey is HISSMLHAJIVWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O3/c1-17(2,3)16(22)19-10-12-5-4-8-20(11-12)15-7-6-13(21(23)24)9-14(15)18/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,19,22).
What are the key properties of N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]-2,2-dimethylpropanamide?
N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]-2,2-dimethylpropanamide has a molecular weight of 398.30 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 133352828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).