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

C17H24ClN3O5 — CID 119663099

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one
SMILESNCCCOC1CCN(C(=O)CCOc2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H24ClN3O5/c18-13-2-3-16(15(12-13)21(23)24)26-11-6-17(22)20-8-4-14(5-9-20)25-10-1-7-19/h2-3,12,14H,1,4-11,19H2
InChIKeyXSRXXUHXUYWLCG-UHFFFAOYSA-N
MW385.85 g/mol
LogP2.37
Rot. Bonds9

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

1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one (PubChem CID 119663099) has the molecular formula C17H24ClN3O5 and a molecular weight of 385.85 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one
PubChem CID119663099
Molecular FormulaC17H24ClN3O5
Molecular Weight385.85 g/mol
Exact Mass385.14
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one
SMILESNCCCOC1CCN(C(=O)CCOc2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H24ClN3O5/c18-13-2-3-16(15(12-13)21(23)24)26-11-6-17(22)20-8-4-14(5-9-20)25-10-1-7-19/h2-3,12,14H,1,4-11,19H2
InChIKeyXSRXXUHXUYWLCG-UHFFFAOYSA-N
XLogP2.37
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 52.37
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]-3-(2-nitrophenoxy)propan-1-one;hydrochloride
CID 119663370
3-(4-chloro-2-nitrophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
CID 119623516
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 119662771
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 119663321
(2S)-1-[3-(4-chloro-2-nitrophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119366270
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 119664231
[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 119663992
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
CID 120809856
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride
CID 119662802
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride
CID 119661557
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,3,5-trimethylphenoxy)propan-1-one
CID 119662243
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 119661511

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one (CID 119663099) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one is NCCCOC1CCN(C(=O)CCOc2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one?
The InChIKey is XSRXXUHXUYWLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O5/c18-13-2-3-16(15(12-13)21(23)24)26-11-6-17(22)20-8-4-14(5-9-20)25-10-1-7-19/h2-3,12,14H,1,4-11,19H2.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one?
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one has a molecular weight of 385.85 g/mol, XLogP of 2.37, 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-(4-chloro-2-nitrophenoxy)propan-1-one is sourced from PubChem (CID 119663099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).