2-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide

C20H20N4O3 — CID 55859459

IUPAC2-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide
SMILESCC(C)c1nccn1Cc1cccc(NC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O3/c1-14(2)19-21-10-11-23(19)13-15-6-5-7-16(12-15)22-20(25)17-8-3-4-9-18(17)24(26)27/h3-12,14H,13H2,1-2H3,(H,22,25)
InChIKeyZPWJEXYYEJBCPO-UHFFFAOYSA-N
MW364.41 g/mol
LogP4.22
Rot. Bonds6

About 2-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide

2-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide (PubChem CID 55859459) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide
PubChem CID55859459
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name2-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide
SMILESCC(C)c1nccn1Cc1cccc(NC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O3/c1-14(2)19-21-10-11-23(19)13-15-6-5-7-16(12-15)22-20(25)17-8-3-4-9-18(17)24(26)27/h3-12,14H,13H2,1-2H3,(H,22,25)
InChIKeyZPWJEXYYEJBCPO-UHFFFAOYSA-N
XLogP4.22
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]naphthalene-1-carboxamide
CID 55858949
4-(methylamino)-3-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide
CID 47059181
2,4-dichloro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide
CID 55859713
2-(methylamino)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide
CID 120703872
(2R)-2-amino-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]propanamide;dihydrochloride
CID 119855817
(3R)-3-hydroxy-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]pyrrolidine-1-carboxamide
CID 111431403
2,3-dimethyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]quinoxaline-6-carboxamide
CID 55857928
5-ethyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-1H-pyrazole-3-carboxamide
CID 78901705
(2S)-2-amino-4-methyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]pentanamide
CID 119855852
ethane;2-nitro-N-(3-propylphenyl)benzamide
CID 90843010
1-methyl-6-oxo-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-4,5-dihydropyridazine-3-carboxamide
CID 47059179
1-tert-butyl-5-propan-2-yl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide
CID 55859731

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide?
The IUPAC name of 2-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide (CID 55859459) is 2-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 2-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide?
The canonical SMILES for 2-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide is CC(C)c1nccn1Cc1cccc(NC(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 2-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide?
The InChIKey is ZPWJEXYYEJBCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-14(2)19-21-10-11-23(19)13-15-6-5-7-16(12-15)22-20(25)17-8-3-4-9-18(17)24(26)27/h3-12,14H,13H2,1-2H3,(H,22,25).
What are the key properties of 2-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide?
2-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide has a molecular weight of 364.41 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 55859459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).