1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one

C16H23N3O4 — CID 119519199

IUPAC1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one
SMILESCC(N)C1CCN(C(=O)CCOc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H23N3O4/c1-12(17)13-6-9-18(10-7-13)16(20)8-11-23-15-5-3-2-4-14(15)19(21)22/h2-5,12-13H,6-11,17H2,1H3
InChIKeyNWMGPNGMAYDRPC-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.95
Rot. Bonds6

About 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one

1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one (PubChem CID 119519199) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one
PubChem CID119519199
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one
SMILESCC(N)C1CCN(C(=O)CCOc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H23N3O4/c1-12(17)13-6-9-18(10-7-13)16(20)8-11-23-15-5-3-2-4-14(15)19(21)22/h2-5,12-13H,6-11,17H2,1H3
InChIKeyNWMGPNGMAYDRPC-UHFFFAOYSA-N
XLogP1.95
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
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-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride
CID 119519550
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride
CID 119663370
1-(3-aminopiperidin-1-yl)-3-(2-nitrophenoxy)propan-1-one;hydrochloride
CID 119379852
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 119520913
methyl 1-[4-(2-nitrophenoxy)butanoyl]piperidine-4-carboxylate
CID 84556000
4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 84556137
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 119519131
(3S,4S)-4-methyl-1-[3-(2-nitrophenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 122112487
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 46511032
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119517304
1-(2-methylpiperazin-1-yl)-3-(2-nitrophenoxy)propan-1-one
CID 119472090
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 119517254

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one?
The IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one (CID 119519199) is 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one?
The canonical SMILES for 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one is CC(N)C1CCN(C(=O)CCOc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one?
The InChIKey is NWMGPNGMAYDRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-12(17)13-6-9-18(10-7-13)16(20)8-11-23-15-5-3-2-4-14(15)19(21)22/h2-5,12-13H,6-11,17H2,1H3.
What are the key properties of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one?
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one has a molecular weight of 321.38 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one is sourced from PubChem (CID 119519199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).