3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide

C14H20N4O3 — CID 82991901

IUPAC3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide
SMILESCN1CCCCC1CNc1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O3/c1-17-7-3-2-4-11(17)9-16-12-8-10(14(15)19)5-6-13(12)18(20)21/h5-6,8,11,16H,2-4,7,9H2,1H3,(H2,15,19)
InChIKeyGIFCGHZTICKWLD-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.59
Rot. Bonds5

About 3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide

3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide (PubChem CID 82991901) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide.

Molecular Properties

Compound Name3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide
PubChem CID82991901
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide
SMILESCN1CCCCC1CNc1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O3/c1-17-7-3-2-4-11(17)9-16-12-8-10(14(15)19)5-6-13(12)18(20)21/h5-6,8,11,16H,2-4,7,9H2,1H3,(H2,15,19)
InChIKeyGIFCGHZTICKWLD-UHFFFAOYSA-N
XLogP1.59
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.59
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

3-methyl-4-[(1-methylpiperidin-2-yl)methylamino]benzamide
CID 62656714
5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline
CID 106026701
[4-[[(2R)-1-methylpiperidin-2-yl]methylamino]-3-nitrophenyl]carbamic acid
CID 69260982
4-nitro-3-(2-pyrrolidin-1-ylpropylamino)benzamide
CID 82992140
3-[(3-methylcyclopentyl)methylamino]-4-nitrobenzamide
CID 107414029
4-nitro-3-(oxan-3-ylmethylamino)benzamide
CID 82995576
4-ethoxy-N-[(1-methylpiperidin-2-yl)methyl]-2-nitroaniline
CID 62657724
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide
CID 107389651
3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid
CID 82769887
3-(cyclohexylamino)-4-nitrobenzamide
CID 82994813
3-chloro-4-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
CID 55181036
2-iodo-N-[(1-methylpiperidin-2-yl)methyl]-4-nitroaniline
CID 66095129

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide?
The IUPAC name of 3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide (CID 82991901) is 3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide.
What is the SMILES notation for 3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide?
The canonical SMILES for 3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide is CN1CCCCC1CNc1cc(C(N)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide?
The InChIKey is GIFCGHZTICKWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-17-7-3-2-4-11(17)9-16-12-8-10(14(15)19)5-6-13(12)18(20)21/h5-6,8,11,16H,2-4,7,9H2,1H3,(H2,15,19).
What are the key properties of 3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide?
3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide has a molecular weight of 292.34 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide is sourced from PubChem (CID 82991901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).