3,5-dinitro-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide

C20H21N3O5 — CID 60575030

IUPAC3,5-dinitro-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide
SMILESCCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C1CCc2ccccc2C1
InChIInChI=1S/C20H21N3O5/c1-2-9-21(17-8-7-14-5-3-4-6-15(14)10-17)20(24)16-11-18(22(25)26)13-19(12-16)23(27)28/h3-6,11-13,17H,2,7-10H2,1H3
InChIKeyFEDFWSHCUFNIPG-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.91
Rot. Bonds6

About 3,5-dinitro-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide

3,5-dinitro-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide (PubChem CID 60575030) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 3,5-dinitro-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide
PubChem CID60575030
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name3,5-dinitro-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide
SMILESCCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C1CCc2ccccc2C1
InChIInChI=1S/C20H21N3O5/c1-2-9-21(17-8-7-14-5-3-4-6-15(14)10-17)20(24)16-11-18(22(25)26)13-19(12-16)23(27)28/h3-6,11-13,17H,2,7-10H2,1H3
InChIKeyFEDFWSHCUFNIPG-UHFFFAOYSA-N
XLogP3.91
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
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-(aminomethyl)-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide;hydrochloride
CID 119303185
2-N-propyl-2-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-pyrrole-2,4-dicarboxamide
CID 97027743
2-N-propyl-2-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-pyrrole-2,4-dicarboxamide
CID 71862222
2-[propyl(1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl]pyridine-4-carboxylic acid
CID 122055938
N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-3-(tetrazol-1-yl)benzamide
CID 60575562
(2S)-2-amino-N-propyl-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propanamide
CID 124591510
N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119303183
6-imidazol-1-yl-N-propyl-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]pyridine-3-carboxamide
CID 94648066
3-oxo-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 138993055
3-methyl-4-oxo-N-propyl-2-sulfanylidene-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-quinazoline-7-carboxamide
CID 60575471
2-[propyl-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]acetamide
CID 94199166
N-(6-fluoro-7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-N-propylpropanamide
CID 10380559

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide?
The IUPAC name of 3,5-dinitro-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide (CID 60575030) is 3,5-dinitro-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide.
What is the SMILES notation for 3,5-dinitro-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide?
The canonical SMILES for 3,5-dinitro-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide is CCCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C1CCc2ccccc2C1.
What is the InChIKey of 3,5-dinitro-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide?
The InChIKey is FEDFWSHCUFNIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-2-9-21(17-8-7-14-5-3-4-6-15(14)10-17)20(24)16-11-18(22(25)26)13-19(12-16)23(27)28/h3-6,11-13,17H,2,7-10H2,1H3.
What are the key properties of 3,5-dinitro-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide?
3,5-dinitro-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide has a molecular weight of 383.40 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide is sourced from PubChem (CID 60575030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).