4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide

C20H23ClN2O3 — CID 7670836

IUPAC4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide
SMILESCC(C)c1ccc([C@H](NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)cc1
InChIInChI=1S/C20H23ClN2O3/c1-12(2)14-5-7-15(8-6-14)19(13(3)4)22-20(24)16-9-10-17(21)18(11-16)23(25)26/h5-13,19H,1-4H3,(H,22,24)/t19-/m1/s1
InChIKeyXZLPCOFCPUNJDJ-LJQANCHMSA-N
MW374.87 g/mol
LogP5.50
Rot. Bonds6

About 4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide

4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide (PubChem CID 7670836) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is 4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide
PubChem CID7670836
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide
SMILESCC(C)c1ccc([C@H](NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)cc1
InChIInChI=1S/C20H23ClN2O3/c1-12(2)14-5-7-15(8-6-14)19(13(3)4)22-20(24)16-9-10-17(21)18(11-16)23(25)26/h5-13,19H,1-4H3,(H,22,24)/t19-/m1/s1
InChIKeyXZLPCOFCPUNJDJ-LJQANCHMSA-N
XLogP5.50
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.87
LogP ≤ 55.50
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

4-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-nitrobenzamide
CID 55395120
4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-nitrobenzamide
CID 7669598
4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397300
4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide
CID 79248861
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide
CID 17326814
4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115636083
4-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104855063
4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 60630645
4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18286754
4-chloro-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide
CID 4922985
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-chlorophenyl)propanoic acid
CID 3985638

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide (CID 7670836) is 4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide is CC(C)c1ccc([C@H](NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)cc1.
What is the InChIKey of 4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide?
The InChIKey is XZLPCOFCPUNJDJ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-12(2)14-5-7-15(8-6-14)19(13(3)4)22-20(24)16-9-10-17(21)18(11-16)23(25)26/h5-13,19H,1-4H3,(H,22,24)/t19-/m1/s1.
What are the key properties of 4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide?
4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide has a molecular weight of 374.87 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide is sourced from PubChem (CID 7670836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).