4-chloro-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzamide

C20H23ClN2O4 — CID 133186114

IUPAC4-chloro-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzamide
SMILESCOc1cc(C)c(C(C)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1C(C)C
InChIInChI=1S/C20H23ClN2O4/c1-11(2)15-10-16(12(3)8-19(15)27-5)13(4)22-20(24)14-6-7-17(21)18(9-14)23(25)26/h6-11,13H,1-5H3,(H,22,24)
InChIKeyUHFWSPXSDHCEEZ-UHFFFAOYSA-N
MW390.87 g/mol
LogP5.18
Rot. Bonds6

About 4-chloro-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzamide

4-chloro-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzamide (PubChem CID 133186114) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzamide
PubChem CID133186114
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Name4-chloro-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzamide
SMILESCOc1cc(C)c(C(C)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1C(C)C
InChIInChI=1S/C20H23ClN2O4/c1-11(2)15-10-16(12(3)8-19(15)27-5)13(4)22-20(24)14-6-7-17(21)18(9-14)23(25)26/h6-11,13H,1-5H3,(H,22,24)
InChIKeyUHFWSPXSDHCEEZ-UHFFFAOYSA-N
XLogP5.18
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzamide
CID 27677633
4-methoxy-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-methylbenzamide
CID 133217534
3,4-dichloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]benzamide
CID 46485734
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide
CID 133186104
4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397300
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 51207644
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
4-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-nitrobenzamide
CID 55395120
4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide
CID 7670836
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 133186498
4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 51144585
4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide
CID 133186397

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzamide (CID 133186114) is 4-chloro-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzamide is COc1cc(C)c(C(C)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1C(C)C.
What is the InChIKey of 4-chloro-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzamide?
The InChIKey is UHFWSPXSDHCEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-11(2)15-10-16(12(3)8-19(15)27-5)13(4)22-20(24)14-6-7-17(21)18(9-14)23(25)26/h6-11,13H,1-5H3,(H,22,24).
What are the key properties of 4-chloro-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzamide?
4-chloro-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzamide has a molecular weight of 390.87 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 133186114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).