N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-methyl-3-nitrobenzamide

C19H21N3O4 — CID 40820702

IUPACN-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
SMILESCC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O4/c1-4-13(3)20-19(24)15-7-5-6-8-16(15)21-18(23)14-10-9-12(2)17(11-14)22(25)26/h5-11,13H,4H2,1-3H3,(H,20,24)(H,21,23)/t13-/m1/s1
InChIKeyYXWDHLRJRILZME-CYBMUJFWSA-N
MW355.39 g/mol
LogP3.68
Rot. Bonds6

About N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-methyl-3-nitrobenzamide

N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-methyl-3-nitrobenzamide (PubChem CID 40820702) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
PubChem CID40820702
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC NameN-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
SMILESCC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O4/c1-4-13(3)20-19(24)15-7-5-6-8-16(15)21-18(23)14-10-9-12(2)17(11-14)22(25)26/h5-11,13H,4H2,1-3H3,(H,20,24)(H,21,23)/t13-/m1/s1
InChIKeyYXWDHLRJRILZME-CYBMUJFWSA-N
XLogP3.68
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.68
H-Bond Donors ≤ 52
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

3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 1251637
N-(2-benzoylphenyl)-4-methyl-3-nitrobenzamide
CID 99997717
N-[(2R)-butan-2-yl]-2-[(4-methylbenzoyl)amino]benzamide
CID 893770
N-butan-2-yl-2-[(4-methylbenzoyl)amino]benzamide
CID 2942993
N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2,4,5-trimethylbenzamide
CID 100708807
N-butan-2-yl-2-[(4-fluorobenzoyl)amino]benzamide
CID 2943228
N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2,4-dimethylbenzamide
CID 34734992
3-methyl-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750889
N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114310486
N-[(2R)-butan-2-yl]-2-[(3-fluorobenzoyl)amino]benzamide
CID 26706214
4-methyl-3-nitro-N-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide
CID 17361103
N-(2-cyanophenyl)-4-methyl-3-nitrobenzamide
CID 24710737

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-methyl-3-nitrobenzamide (CID 40820702) is N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-methyl-3-nitrobenzamide is CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-methyl-3-nitrobenzamide?
The InChIKey is YXWDHLRJRILZME-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-4-13(3)20-19(24)15-7-5-6-8-16(15)21-18(23)14-10-9-12(2)17(11-14)22(25)26/h5-11,13H,4H2,1-3H3,(H,20,24)(H,21,23)/t13-/m1/s1.
What are the key properties of N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-methyl-3-nitrobenzamide?
N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-methyl-3-nitrobenzamide has a molecular weight of 355.39 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 40820702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).