[4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone

C15H21N3O4 — CID 119518681

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(C(C)N)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-10(16)11-5-7-17(8-6-11)15(19)12-3-4-13(18(20)21)14(9-12)22-2/h3-4,9-11H,5-8,16H2,1-2H3
InChIKeyYNHWQZMSRAKDEW-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.80
Rot. Bonds4

About [4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone

[4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone (PubChem CID 119518681) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
PubChem CID119518681
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(C(C)N)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4/c1-10(16)11-5-7-17(8-6-11)15(19)12-3-4-13(18(20)21)14(9-12)22-2/h3-4,9-11H,5-8,16H2,1-2H3
InChIKeyYNHWQZMSRAKDEW-UHFFFAOYSA-N
XLogP1.80
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.80
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

[3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119594599
(4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119374691
[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 104784729
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 103745555
[4-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 63597078
[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 102978473
(3-chloro-4-methylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
CID 102961811
[4-(1-aminoethyl)piperidin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone;hydrochloride
CID 119520804
(4-hydroxyiminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
CID 104783452
[4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119520295
[2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119467805
[3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 115736876

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone (CID 119518681) is [4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone is COc1cc(C(=O)N2CCC(C(C)N)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone?
The InChIKey is YNHWQZMSRAKDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-10(16)11-5-7-17(8-6-11)15(19)12-3-4-13(18(20)21)14(9-12)22-2/h3-4,9-11H,5-8,16H2,1-2H3.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone?
[4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone has a molecular weight of 307.35 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone is sourced from PubChem (CID 119518681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).