N-[2-(2-chloro-4-nitrophenyl)-4-methyl-5-propan-2-ylimidazol-1-yl]-3-methoxy-2-methylbenzamide

C22H23ClN4O4 — CID 10114311

IUPACN-[2-(2-chloro-4-nitrophenyl)-4-methyl-5-propan-2-ylimidazol-1-yl]-3-methoxy-2-methylbenzamide
SMILESCOc1cccc(C(=O)Nn2c(-c3ccc([N+](=O)[O-])cc3Cl)nc(C)c2C(C)C)c1C
InChIInChI=1S/C22H23ClN4O4/c1-12(2)20-14(4)24-21(17-10-9-15(27(29)30)11-18(17)23)26(20)25-22(28)16-7-6-8-19(31-5)13(16)3/h6-12H,1-5H3,(H,25,28)
InChIKeyUVNGPNUQTVPKJG-UHFFFAOYSA-N
MW442.90 g/mol
LogP5.24
Rot. Bonds6

About N-[2-(2-chloro-4-nitrophenyl)-4-methyl-5-propan-2-ylimidazol-1-yl]-3-methoxy-2-methylbenzamide

N-[2-(2-chloro-4-nitrophenyl)-4-methyl-5-propan-2-ylimidazol-1-yl]-3-methoxy-2-methylbenzamide (PubChem CID 10114311) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is N-[2-(2-chloro-4-nitrophenyl)-4-methyl-5-propan-2-ylimidazol-1-yl]-3-methoxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-(2-chloro-4-nitrophenyl)-4-methyl-5-propan-2-ylimidazol-1-yl]-3-methoxy-2-methylbenzamide
PubChem CID10114311
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC NameN-[2-(2-chloro-4-nitrophenyl)-4-methyl-5-propan-2-ylimidazol-1-yl]-3-methoxy-2-methylbenzamide
SMILESCOc1cccc(C(=O)Nn2c(-c3ccc([N+](=O)[O-])cc3Cl)nc(C)c2C(C)C)c1C
InChIInChI=1S/C22H23ClN4O4/c1-12(2)20-14(4)24-21(17-10-9-15(27(29)30)11-18(17)23)26(20)25-22(28)16-7-6-8-19(31-5)13(16)3/h6-12H,1-5H3,(H,25,28)
InChIKeyUVNGPNUQTVPKJG-UHFFFAOYSA-N
XLogP5.24
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.90
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4-nitrophenyl)-4-methyl-5-propan-2-ylimidazol-1-yl]-3-methoxy-2-methylbenzamide?
The IUPAC name of N-[2-(2-chloro-4-nitrophenyl)-4-methyl-5-propan-2-ylimidazol-1-yl]-3-methoxy-2-methylbenzamide (CID 10114311) is N-[2-(2-chloro-4-nitrophenyl)-4-methyl-5-propan-2-ylimidazol-1-yl]-3-methoxy-2-methylbenzamide.
What is the SMILES notation for N-[2-(2-chloro-4-nitrophenyl)-4-methyl-5-propan-2-ylimidazol-1-yl]-3-methoxy-2-methylbenzamide?
The canonical SMILES for N-[2-(2-chloro-4-nitrophenyl)-4-methyl-5-propan-2-ylimidazol-1-yl]-3-methoxy-2-methylbenzamide is COc1cccc(C(=O)Nn2c(-c3ccc([N+](=O)[O-])cc3Cl)nc(C)c2C(C)C)c1C.
What is the InChIKey of N-[2-(2-chloro-4-nitrophenyl)-4-methyl-5-propan-2-ylimidazol-1-yl]-3-methoxy-2-methylbenzamide?
The InChIKey is UVNGPNUQTVPKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-12(2)20-14(4)24-21(17-10-9-15(27(29)30)11-18(17)23)26(20)25-22(28)16-7-6-8-19(31-5)13(16)3/h6-12H,1-5H3,(H,25,28).
What are the key properties of N-[2-(2-chloro-4-nitrophenyl)-4-methyl-5-propan-2-ylimidazol-1-yl]-3-methoxy-2-methylbenzamide?
N-[2-(2-chloro-4-nitrophenyl)-4-methyl-5-propan-2-ylimidazol-1-yl]-3-methoxy-2-methylbenzamide has a molecular weight of 442.90 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4-nitrophenyl)-4-methyl-5-propan-2-ylimidazol-1-yl]-3-methoxy-2-methylbenzamide is sourced from PubChem (CID 10114311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).