4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide

C17H26N4O3 — CID 119503952

IUPAC4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide
SMILESCNCCNC(=O)c1ccc(N2CC(C)CC(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H26N4O3/c1-12-8-13(2)11-20(10-12)15-5-4-14(9-16(15)21(23)24)17(22)19-7-6-18-3/h4-5,9,12-13,18H,6-8,10-11H2,1-3H3,(H,19,22)
InChIKeyGHZIPLWPOCLVTI-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.03
Rot. Bonds6

About 4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide

4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide (PubChem CID 119503952) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide
PubChem CID119503952
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide
SMILESCNCCNC(=O)c1ccc(N2CC(C)CC(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H26N4O3/c1-12-8-13(2)11-20(10-12)15-5-4-14(9-16(15)21(23)24)17(22)19-7-6-18-3/h4-5,9,12-13,18H,6-8,10-11H2,1-3H3,(H,19,22)
InChIKeyGHZIPLWPOCLVTI-UHFFFAOYSA-N
XLogP2.03
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate
CID 78773032
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid
CID 122106972
N-(1-amino-2-methylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide
CID 119524785
N-(1-amino-2-cyclopropylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride
CID 119575637
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119563649
N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4805638
4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 18150905
N-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride
CID 119499237
4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 78839036
N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide
CID 51525429
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064617
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 78777281

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide (CID 119503952) is 4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide is CNCCNC(=O)c1ccc(N2CC(C)CC(C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide?
The InChIKey is GHZIPLWPOCLVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-12-8-13(2)11-20(10-12)15-5-4-14(9-16(15)21(23)24)17(22)19-7-6-18-3/h4-5,9,12-13,18H,6-8,10-11H2,1-3H3,(H,19,22).
What are the key properties of 4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide?
4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide has a molecular weight of 334.42 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 119503952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).