N-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide

C14H19N3O3 — CID 133274968

IUPACN-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide
SMILESCC(=O)NCC1CCCN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H19N3O3/c1-11(18)15-9-12-3-2-8-16(10-12)13-4-6-14(7-5-13)17(19)20/h4-7,12H,2-3,8-10H2,1H3,(H,15,18)
InChIKeySXGKXNYXMNQJNZ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.95
Rot. Bonds4

About N-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide

N-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide (PubChem CID 133274968) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is N-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide
PubChem CID133274968
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC NameN-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide
SMILESCC(=O)NCC1CCCN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H19N3O3/c1-11(18)15-9-12-3-2-8-16(10-12)13-4-6-14(7-5-13)17(19)20/h4-7,12H,2-3,8-10H2,1H3,(H,15,18)
InChIKeySXGKXNYXMNQJNZ-UHFFFAOYSA-N
XLogP1.95
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.95
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

[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 67148678
ethane;[1-(4-nitrophenyl)piperidin-3-yl]methanol
CID 144806851
N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 95187085
N-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide
CID 133274957
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
N-[[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 60595066
3-ethoxy-1-(4-nitrophenyl)piperidine
CID 75917775
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640530
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454
1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133331690
(3R)-1-(4-nitrophenyl)piperidine-3-carboxamide
CID 33114657
N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]-2,2-dimethylpropanamide
CID 133352828

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide?
The IUPAC name of N-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide (CID 133274968) is N-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide is CC(=O)NCC1CCCN(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of N-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide?
The InChIKey is SXGKXNYXMNQJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-11(18)15-9-12-3-2-8-16(10-12)13-4-6-14(7-5-13)17(19)20/h4-7,12H,2-3,8-10H2,1H3,(H,15,18).
What are the key properties of N-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide?
N-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide has a molecular weight of 277.32 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide is sourced from PubChem (CID 133274968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).