4-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-nitrobenzamide

C18H19ClN2O4 — CID 55395120

IUPAC4-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-nitrobenzamide
SMILESCOc1ccc(C(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)cc1
InChIInChI=1S/C18H19ClN2O4/c1-11(2)17(12-4-7-14(25-3)8-5-12)20-18(22)13-6-9-15(19)16(10-13)21(23)24/h4-11,17H,1-3H3,(H,20,22)
InChIKeyAKMTXMKXJVGTRG-UHFFFAOYSA-N
MW362.81 g/mol
LogP4.38
Rot. Bonds6

About 4-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-nitrobenzamide

4-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-nitrobenzamide (PubChem CID 55395120) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-nitrobenzamide
PubChem CID55395120
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name4-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-nitrobenzamide
SMILESCOc1ccc(C(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)cc1
InChIInChI=1S/C18H19ClN2O4/c1-11(2)17(12-4-7-14(25-3)8-5-12)20-18(22)13-6-9-15(19)16(10-13)21(23)24/h4-11,17H,1-3H3,(H,20,22)
InChIKeyAKMTXMKXJVGTRG-UHFFFAOYSA-N
XLogP4.38
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 54.38
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)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide
CID 7670836
3-[(4-chloro-3-nitrobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 5006095
4-chloro-N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18160175
4-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-nitrobenzamide
CID 7669598
4-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzamide
CID 27677633
4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397300
2,5-dichloro-N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]benzamide
CID 27830567
4-chloro-N-(4-methoxy-2-nitrophenyl)-3-nitrobenzamide
CID 3101370
4-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-nitrobenzamide
CID 7930123
4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 51232675
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-nitrobenzamide (CID 55395120) is 4-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-nitrobenzamide is COc1ccc(C(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)cc1.
What is the InChIKey of 4-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-nitrobenzamide?
The InChIKey is AKMTXMKXJVGTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-11(2)17(12-4-7-14(25-3)8-5-12)20-18(22)13-6-9-15(19)16(10-13)21(23)24/h4-11,17H,1-3H3,(H,20,22).
What are the key properties of 4-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-nitrobenzamide?
4-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-nitrobenzamide has a molecular weight of 362.81 g/mol, XLogP of 4.38, 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-methoxyphenyl)-2-methylpropyl]-3-nitrobenzamide is sourced from PubChem (CID 55395120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).