1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride

C17H26ClN3O5 — CID 119663370

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)CCOc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H25N3O5.ClH/c18-9-3-12-24-14-6-10-19(11-7-14)17(21)8-13-25-16-5-2-1-4-15(16)20(22)23;/h1-2,4-5,14H,3,6-13,18H2;1H
InChIKeyXVPRHHKDLAJBMG-UHFFFAOYSA-N
MW387.86 g/mol
LogP2.14
Rot. Bonds9

About 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride

1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride (PubChem CID 119663370) has the molecular formula C17H26ClN3O5 and a molecular weight of 387.86 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride
PubChem CID119663370
Molecular FormulaC17H26ClN3O5
Molecular Weight387.86 g/mol
Exact Mass387.16
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)CCOc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H25N3O5.ClH/c18-9-3-12-24-14-6-10-19(11-7-14)17(21)8-13-25-16-5-2-1-4-15(16)20(22)23;/h1-2,4-5,14H,3,6-13,18H2;1H
InChIKeyXVPRHHKDLAJBMG-UHFFFAOYSA-N
XLogP2.14
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 119662771
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one
CID 119663099
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119662804
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one
CID 119519199
1-(3-aminopiperidin-1-yl)-3-(2-nitrophenoxy)propan-1-one;hydrochloride
CID 119379852
4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 84556137
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride
CID 119662802
methyl 1-[4-(2-nitrophenoxy)butanoyl]piperidine-4-carboxylate
CID 84556000
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 119663321
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119663869
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 119664231
3-[3-[4-(3-aminopropoxy)piperidin-1-yl]-3-oxopropoxy]benzamide;hydrochloride
CID 119664640

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride (CID 119663370) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride is Cl.NCCCOC1CCN(C(=O)CCOc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride?
The InChIKey is XVPRHHKDLAJBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5.ClH/c18-9-3-12-24-14-6-10-19(11-7-14)17(21)8-13-25-16-5-2-1-4-15(16)20(22)23;/h1-2,4-5,14H,3,6-13,18H2;1H.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride?
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride has a molecular weight of 387.86 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-nitrophenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 119663370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).