(4-amino-2-methylpiperidin-1-yl)-(1-ethyl-4-nitropyrrol-2-yl)methanone

C13H20N4O3 — CID 115312251

IUPAC(4-amino-2-methylpiperidin-1-yl)-(1-ethyl-4-nitropyrrol-2-yl)methanone
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N1CCC(N)CC1C
InChIInChI=1S/C13H20N4O3/c1-3-15-8-11(17(19)20)7-12(15)13(18)16-5-4-10(14)6-9(16)2/h7-10H,3-6,14H2,1-2H3
InChIKeyQYINWNMALQNPFC-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.37
Rot. Bonds3

About (4-amino-2-methylpiperidin-1-yl)-(1-ethyl-4-nitropyrrol-2-yl)methanone

(4-amino-2-methylpiperidin-1-yl)-(1-ethyl-4-nitropyrrol-2-yl)methanone (PubChem CID 115312251) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is (4-amino-2-methylpiperidin-1-yl)-(1-ethyl-4-nitropyrrol-2-yl)methanone.

Molecular Properties

Compound Name(4-amino-2-methylpiperidin-1-yl)-(1-ethyl-4-nitropyrrol-2-yl)methanone
PubChem CID115312251
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name(4-amino-2-methylpiperidin-1-yl)-(1-ethyl-4-nitropyrrol-2-yl)methanone
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N1CCC(N)CC1C
InChIInChI=1S/C13H20N4O3/c1-3-15-8-11(17(19)20)7-12(15)13(18)16-5-4-10(14)6-9(16)2/h7-10H,3-6,14H2,1-2H3
InChIKeyQYINWNMALQNPFC-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
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

(4-amino-2-methylpiperidin-1-yl)-(1-cyclopropyl-4-nitropyrrol-2-yl)methanone
CID 115312234
1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 43639675
(1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43639715
2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371291
(4-amino-2-methylpiperidin-1-yl)-(2-fluoro-5-nitrophenyl)methanone
CID 115312191
(4-amino-1-ethylpyrrol-2-yl)-(2,4-dimethylpiperidin-1-yl)methanone
CID 62347311
4-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione
CID 66061586
(1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 115300193
[(2R)-2-methylpiperazin-1-yl]-(4-nitro-1-propylpyrrol-2-yl)methanone
CID 82756049
(1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone
CID 43639663
2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid
CID 64605995
(1-ethyl-4-nitropyrrol-2-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43639730

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-methylpiperidin-1-yl)-(1-ethyl-4-nitropyrrol-2-yl)methanone?
The IUPAC name of (4-amino-2-methylpiperidin-1-yl)-(1-ethyl-4-nitropyrrol-2-yl)methanone (CID 115312251) is (4-amino-2-methylpiperidin-1-yl)-(1-ethyl-4-nitropyrrol-2-yl)methanone.
What is the SMILES notation for (4-amino-2-methylpiperidin-1-yl)-(1-ethyl-4-nitropyrrol-2-yl)methanone?
The canonical SMILES for (4-amino-2-methylpiperidin-1-yl)-(1-ethyl-4-nitropyrrol-2-yl)methanone is CCn1cc([N+](=O)[O-])cc1C(=O)N1CCC(N)CC1C.
What is the InChIKey of (4-amino-2-methylpiperidin-1-yl)-(1-ethyl-4-nitropyrrol-2-yl)methanone?
The InChIKey is QYINWNMALQNPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-3-15-8-11(17(19)20)7-12(15)13(18)16-5-4-10(14)6-9(16)2/h7-10H,3-6,14H2,1-2H3.
What are the key properties of (4-amino-2-methylpiperidin-1-yl)-(1-ethyl-4-nitropyrrol-2-yl)methanone?
(4-amino-2-methylpiperidin-1-yl)-(1-ethyl-4-nitropyrrol-2-yl)methanone has a molecular weight of 280.33 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-methylpiperidin-1-yl)-(1-ethyl-4-nitropyrrol-2-yl)methanone is sourced from PubChem (CID 115312251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).