3-methyl-4-nitro-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide

C21H24N2O3 — CID 99779959

IUPAC3-methyl-4-nitro-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
SMILESCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H24N2O3/c1-3-19(17-9-8-15-6-4-5-7-16(15)13-17)22-21(24)18-10-11-20(23(25)26)14(2)12-18/h8-13,19H,3-7H2,1-2H3,(H,22,24)/t19-/m1/s1
InChIKeyJZWGKAYJRZFROR-LJQANCHMSA-N
MW352.43 g/mol
LogP4.66
Rot. Bonds5

About 3-methyl-4-nitro-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide

3-methyl-4-nitro-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide (PubChem CID 99779959) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
PubChem CID99779959
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name3-methyl-4-nitro-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
SMILESCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H24N2O3/c1-3-19(17-9-8-15-6-4-5-7-16(15)13-17)22-21(24)18-10-11-20(23(25)26)14(2)12-18/h8-13,19H,3-7H2,1-2H3,(H,22,24)/t19-/m1/s1
InChIKeyJZWGKAYJRZFROR-LJQANCHMSA-N
XLogP4.66
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[(1R)-1-(3,4-dimethylphenyl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100705656
N-[1-(3,4-dimethoxyphenyl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 133231412
4-propan-2-yloxy-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
CID 133191484
N-[(1S)-1-(4-methoxyphenyl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100704372
3-(azepan-1-ylsulfonyl)-4-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
CID 133191357
4-chloro-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide
CID 99995187
4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide
CID 132652762
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propanamide
CID 127117899
2-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]-1,3-dihydroindole-5-carboxamide
CID 108784618
N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 132653990
N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 113271149
N-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 65193829

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide?
The IUPAC name of 3-methyl-4-nitro-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide (CID 99779959) is 3-methyl-4-nitro-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide is CC[C@@H](NC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccc2c(c1)CCCC2.
What is the InChIKey of 3-methyl-4-nitro-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide?
The InChIKey is JZWGKAYJRZFROR-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-3-19(17-9-8-15-6-4-5-7-16(15)13-17)22-21(24)18-10-11-20(23(25)26)14(2)12-18/h8-13,19H,3-7H2,1-2H3,(H,22,24)/t19-/m1/s1.
What are the key properties of 3-methyl-4-nitro-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide?
3-methyl-4-nitro-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide has a molecular weight of 352.43 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide is sourced from PubChem (CID 99779959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).