[2-(aminomethyl)-4-methylpiperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone

C13H20N4O3 — CID 103441279

IUPAC[2-(aminomethyl)-4-methylpiperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
SMILESCC1CCN(C(=O)c2ccc([N+](=O)[O-])n2C)C(CN)C1
InChIInChI=1S/C13H20N4O3/c1-9-5-6-16(10(7-9)8-14)13(18)11-3-4-12(15(11)2)17(19)20/h3-4,9-10H,5-8,14H2,1-2H3
InChIKeyRKXRHPMYRDKVIE-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.13
Rot. Bonds3

About [2-(aminomethyl)-4-methylpiperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone

[2-(aminomethyl)-4-methylpiperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone (PubChem CID 103441279) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methylpiperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
PubChem CID103441279
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name[2-(aminomethyl)-4-methylpiperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
SMILESCC1CCN(C(=O)c2ccc([N+](=O)[O-])n2C)C(CN)C1
InChIInChI=1S/C13H20N4O3/c1-9-5-6-16(10(7-9)8-14)13(18)11-3-4-12(15(11)2)17(19)20/h3-4,9-10H,5-8,14H2,1-2H3
InChIKeyRKXRHPMYRDKVIE-UHFFFAOYSA-N
XLogP1.13
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.13
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

[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 103440998
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone
CID 103440849
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(1-ethylpyrrol-2-yl)methanone
CID 103440844
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 103441114
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 103441080
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 103441207
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 103441015
(2R,4R)-4-hydroxy-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 28741593
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 79410005
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2,4-dibromophenyl)methanone
CID 107940252
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 81212401
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 103441183

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone (CID 103441279) is [2-(aminomethyl)-4-methylpiperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone is CC1CCN(C(=O)c2ccc([N+](=O)[O-])n2C)C(CN)C1.
What is the InChIKey of [2-(aminomethyl)-4-methylpiperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone?
The InChIKey is RKXRHPMYRDKVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-9-5-6-16(10(7-9)8-14)13(18)11-3-4-12(15(11)2)17(19)20/h3-4,9-10H,5-8,14H2,1-2H3.
What are the key properties of [2-(aminomethyl)-4-methylpiperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone?
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone has a molecular weight of 280.33 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-methylpiperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone is sourced from PubChem (CID 103441279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).