[4-(3-aminopropoxy)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride

C16H24ClN3O5 — CID 119664488

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(OCCCN)CC1.Cl
InChIInChI=1S/C16H23N3O5.ClH/c1-23-15-4-3-12(19(21)22)11-14(15)16(20)18-8-5-13(6-9-18)24-10-2-7-17;/h3-4,11,13H,2,5-10,17H2,1H3;1H
InChIKeyCPLZKFDFWAQSIH-UHFFFAOYSA-N
MW373.84 g/mol
LogP2.00
Rot. Bonds7

About [4-(3-aminopropoxy)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride

[4-(3-aminopropoxy)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride (PubChem CID 119664488) has the molecular formula C16H24ClN3O5 and a molecular weight of 373.84 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
PubChem CID119664488
Molecular FormulaC16H24ClN3O5
Molecular Weight373.84 g/mol
Exact Mass373.14
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(OCCCN)CC1.Cl
InChIInChI=1S/C16H23N3O5.ClH/c1-23-15-4-3-12(19(21)22)11-14(15)16(20)18-8-5-13(6-9-18)24-10-2-7-17;/h3-4,11,13H,2,5-10,17H2,1H3;1H
InChIKeyCPLZKFDFWAQSIH-UHFFFAOYSA-N
XLogP2.00
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 52.00
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

[4-(3-aminopropoxy)piperidin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone;hydrochloride
CID 119664484
(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119376661
[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 119663992
[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone
CID 119662203
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119625194
[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone
CID 119663049
[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-nitrophenyl)methanone;hydrochloride
CID 119661870
(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 9204523
(2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542171
3-[1-(2-methyl-5-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 79736390
(2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134061269
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 115746486

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride (CID 119664488) is [4-(3-aminopropoxy)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride is COc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(OCCCN)CC1.Cl.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride?
The InChIKey is CPLZKFDFWAQSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5.ClH/c1-23-15-4-3-12(19(21)22)11-14(15)16(20)18-8-5-13(6-9-18)24-10-2-7-17;/h3-4,11,13H,2,5-10,17H2,1H3;1H.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride?
[4-(3-aminopropoxy)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride has a molecular weight of 373.84 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119664488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).