1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-nitroanilino)propan-1-one;hydrochloride

C16H25ClN4O3 — CID 119593457

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-nitroanilino)propan-1-one;hydrochloride
SMILESCC(N)C1CCCN(C(=O)CCNc2ccccc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C16H24N4O3.ClH/c1-12(17)13-5-4-10-19(11-13)16(21)8-9-18-14-6-2-3-7-15(14)20(22)23;/h2-3,6-7,12-13,18H,4-5,8-11,17H2,1H3;1H
InChIKeyUDZXOIBLTLFILT-UHFFFAOYSA-N
MW356.85 g/mol
LogP2.40
Rot. Bonds6

About 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-nitroanilino)propan-1-one;hydrochloride

1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-nitroanilino)propan-1-one;hydrochloride (PubChem CID 119593457) has the molecular formula C16H25ClN4O3 and a molecular weight of 356.85 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-nitroanilino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-nitroanilino)propan-1-one;hydrochloride
PubChem CID119593457
Molecular FormulaC16H25ClN4O3
Molecular Weight356.85 g/mol
Exact Mass356.16
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-nitroanilino)propan-1-one;hydrochloride
SMILESCC(N)C1CCCN(C(=O)CCNc2ccccc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C16H24N4O3.ClH/c1-12(17)13-5-4-10-19(11-13)16(21)8-9-18-14-6-2-3-7-15(14)20(22)23;/h2-3,6-7,12-13,18H,4-5,8-11,17H2,1H3;1H
InChIKeyUDZXOIBLTLFILT-UHFFFAOYSA-N
XLogP2.40
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 52.40
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-(1-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride
CID 119592640
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 119409986
1-(3-methylpiperazin-1-yl)-3-(2-nitroanilino)propan-1-one;hydrochloride
CID 119577070
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2-nitroanilino)ethanone
CID 110026599
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 25333112
(2R)-N,N-dimethyl-1-[3-(2-nitroanilino)propanoyl]pyrrolidine-2-carboxamide
CID 95312226
1-[3-(1-aminoethyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one;dihydrochloride
CID 119596760
N-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide;hydrochloride
CID 119593332
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-chlorophenyl)propan-1-one
CID 125146242
4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119592894
1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid
CID 119175826
1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one
CID 51337320

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-nitroanilino)propan-1-one;hydrochloride?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-nitroanilino)propan-1-one;hydrochloride (CID 119593457) is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-nitroanilino)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-nitroanilino)propan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-nitroanilino)propan-1-one;hydrochloride is CC(N)C1CCCN(C(=O)CCNc2ccccc2[N+](=O)[O-])C1.Cl.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-nitroanilino)propan-1-one;hydrochloride?
The InChIKey is UDZXOIBLTLFILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3.ClH/c1-12(17)13-5-4-10-19(11-13)16(21)8-9-18-14-6-2-3-7-15(14)20(22)23;/h2-3,6-7,12-13,18H,4-5,8-11,17H2,1H3;1H.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-nitroanilino)propan-1-one;hydrochloride?
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-nitroanilino)propan-1-one;hydrochloride has a molecular weight of 356.85 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-nitroanilino)propan-1-one;hydrochloride is sourced from PubChem (CID 119593457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).