[3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone

C16H23N3O5 — CID 120727774

IUPAC[3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCCC(CCN)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H23N3O5/c1-23-14-8-12(13(19(21)22)9-15(14)24-2)16(20)18-7-3-4-11(10-18)5-6-17/h8-9,11H,3-7,10,17H2,1-2H3
InChIKeyJQEKQTMDZMOGIH-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.81
Rot. Bonds6

About [3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone

[3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone (PubChem CID 120727774) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is [3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
PubChem CID120727774
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name[3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCCC(CCN)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H23N3O5/c1-23-14-8-12(13(19(21)22)9-15(14)24-2)16(20)18-7-3-4-11(10-18)5-6-17/h8-9,11H,3-7,10,17H2,1-2H3
InChIKeyJQEKQTMDZMOGIH-UHFFFAOYSA-N
XLogP1.81
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119412224
[3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride
CID 119484805
(3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid
CID 119113717
[3-(2-aminoethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride
CID 120727504
[3-(4-chlorophenyl)azepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 121146575
(4-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119592495
[3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 115736876
azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 31610743
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 120727463
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 9489998
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 119638114
[3-(2-aminoethyl)piperidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 102884020

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone?
The IUPAC name of [3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone (CID 120727774) is [3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone.
What is the SMILES notation for [3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone?
The canonical SMILES for [3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone is COc1cc(C(=O)N2CCCC(CCN)C2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone?
The InChIKey is JQEKQTMDZMOGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-23-14-8-12(13(19(21)22)9-15(14)24-2)16(20)18-7-3-4-11(10-18)5-6-17/h8-9,11H,3-7,10,17H2,1-2H3.
What are the key properties of [3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone?
[3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone has a molecular weight of 337.38 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone is sourced from PubChem (CID 120727774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).