3-[2-(1-aminoethyl)piperidin-1-yl]-4-nitrobenzamide

C14H20N4O3 — CID 82992157

IUPAC3-[2-(1-aminoethyl)piperidin-1-yl]-4-nitrobenzamide
SMILESCC(N)C1CCCCN1c1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O3/c1-9(15)11-4-2-3-7-17(11)13-8-10(14(16)19)5-6-12(13)18(20)21/h5-6,8-9,11H,2-4,7,15H2,1H3,(H2,16,19)
InChIKeyCBYFQGSMFINDJP-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.40
Rot. Bonds4

About 3-[2-(1-aminoethyl)piperidin-1-yl]-4-nitrobenzamide

3-[2-(1-aminoethyl)piperidin-1-yl]-4-nitrobenzamide (PubChem CID 82992157) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[2-(1-aminoethyl)piperidin-1-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-[2-(1-aminoethyl)piperidin-1-yl]-4-nitrobenzamide
PubChem CID82992157
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name3-[2-(1-aminoethyl)piperidin-1-yl]-4-nitrobenzamide
SMILESCC(N)C1CCCCN1c1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O3/c1-9(15)11-4-2-3-7-17(11)13-8-10(14(16)19)5-6-12(13)18(20)21/h5-6,8-9,11H,2-4,7,15H2,1H3,(H2,16,19)
InChIKeyCBYFQGSMFINDJP-UHFFFAOYSA-N
XLogP1.40
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.40
H-Bond Donors ≤ 52
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

1-[1-(5-fluoro-2-nitrophenyl)piperidin-2-yl]ethanamine
CID 63256055
1-[1-(4-methyl-2-nitrophenyl)piperidin-2-yl]ethanamine
CID 63255659
3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 103976893
4-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119434625
4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60631710
3-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-nitrobenzamide
CID 103442356
1-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]ethanamine
CID 81136189
3-(2-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784363
1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone
CID 47417225
[2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119436534
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine
CID 107260457
4-[2-(2-hydroxyethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60677769

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-aminoethyl)piperidin-1-yl]-4-nitrobenzamide?
The IUPAC name of 3-[2-(1-aminoethyl)piperidin-1-yl]-4-nitrobenzamide (CID 82992157) is 3-[2-(1-aminoethyl)piperidin-1-yl]-4-nitrobenzamide.
What is the SMILES notation for 3-[2-(1-aminoethyl)piperidin-1-yl]-4-nitrobenzamide?
The canonical SMILES for 3-[2-(1-aminoethyl)piperidin-1-yl]-4-nitrobenzamide is CC(N)C1CCCCN1c1cc(C(N)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[2-(1-aminoethyl)piperidin-1-yl]-4-nitrobenzamide?
The InChIKey is CBYFQGSMFINDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-9(15)11-4-2-3-7-17(11)13-8-10(14(16)19)5-6-12(13)18(20)21/h5-6,8-9,11H,2-4,7,15H2,1H3,(H2,16,19).
What are the key properties of 3-[2-(1-aminoethyl)piperidin-1-yl]-4-nitrobenzamide?
3-[2-(1-aminoethyl)piperidin-1-yl]-4-nitrobenzamide has a molecular weight of 292.34 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-aminoethyl)piperidin-1-yl]-4-nitrobenzamide is sourced from PubChem (CID 82992157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).