3-methyl-N-[4-[[2-(2-nitrophenoxy)propanoylamino]carbamoyl]phenyl]benzamide

C24H22N4O6 — CID 4944222

IUPAC3-methyl-N-[4-[[2-(2-nitrophenoxy)propanoylamino]carbamoyl]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)NNC(=O)C(C)Oc3ccccc3[N+](=O)[O-])cc2)c1
InChIInChI=1S/C24H22N4O6/c1-15-6-5-7-18(14-15)23(30)25-19-12-10-17(11-13-19)24(31)27-26-22(29)16(2)34-21-9-4-3-8-20(21)28(32)33/h3-14,16H,1-2H3,(H,25,30)(H,26,29)(H,27,31)
InChIKeyVRCMTRLOBJBKCZ-UHFFFAOYSA-N
MW462.46 g/mol
LogP3.38
Rot. Bonds7

About 3-methyl-N-[4-[[2-(2-nitrophenoxy)propanoylamino]carbamoyl]phenyl]benzamide

3-methyl-N-[4-[[2-(2-nitrophenoxy)propanoylamino]carbamoyl]phenyl]benzamide (PubChem CID 4944222) has the molecular formula C24H22N4O6 and a molecular weight of 462.46 g/mol. Its IUPAC name is 3-methyl-N-[4-[[2-(2-nitrophenoxy)propanoylamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[4-[[2-(2-nitrophenoxy)propanoylamino]carbamoyl]phenyl]benzamide
PubChem CID4944222
Molecular FormulaC24H22N4O6
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Name3-methyl-N-[4-[[2-(2-nitrophenoxy)propanoylamino]carbamoyl]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)NNC(=O)C(C)Oc3ccccc3[N+](=O)[O-])cc2)c1
InChIInChI=1S/C24H22N4O6/c1-15-6-5-7-18(14-15)23(30)25-19-12-10-17(11-13-19)24(31)27-26-22(29)16(2)34-21-9-4-3-8-20(21)28(32)33/h3-14,16H,1-2H3,(H,25,30)(H,26,29)(H,27,31)
InChIKeyVRCMTRLOBJBKCZ-UHFFFAOYSA-N
XLogP3.38
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.38
H-Bond Donors ≤ 53
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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Related Compounds

N-[4-[2-(2-nitrophenoxy)propanoylamino]phenyl]benzamide
CID 17235413
4-tert-butyl-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide
CID 4944277
3-bromo-4-methyl-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide
CID 4944269
3-methyl-N-[4-[[2-(4-phenylphenoxy)propanoylamino]carbamoyl]phenyl]benzamide
CID 4952004
N-[4-[[2-(2-methylphenoxy)propanoylamino]carbamoyl]phenyl]benzamide
CID 4931723
(2R)-N-(4-methylphenyl)-2-(2-nitrophenoxy)propanamide
CID 7503574
3-methyl-N'-[2-(2-methylphenoxy)propanoyl]benzohydrazide
CID 4010185
4-(2-methylpropoxy)-N'-[(2R)-2-(2-nitrophenoxy)propanoyl]benzohydrazide
CID 9206169
3-methyl-N-[4-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3426380
2-nitro-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide
CID 4944143
N-(4-acetamidophenyl)-2-(2-nitrophenoxy)propanamide
CID 4810380
N'-[2-(2-nitrophenoxy)propanoyl]-4-phenylmethoxybenzohydrazide
CID 4944324

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[[2-(2-nitrophenoxy)propanoylamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 3-methyl-N-[4-[[2-(2-nitrophenoxy)propanoylamino]carbamoyl]phenyl]benzamide (CID 4944222) is 3-methyl-N-[4-[[2-(2-nitrophenoxy)propanoylamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[4-[[2-(2-nitrophenoxy)propanoylamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 3-methyl-N-[4-[[2-(2-nitrophenoxy)propanoylamino]carbamoyl]phenyl]benzamide is Cc1cccc(C(=O)Nc2ccc(C(=O)NNC(=O)C(C)Oc3ccccc3[N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-methyl-N-[4-[[2-(2-nitrophenoxy)propanoylamino]carbamoyl]phenyl]benzamide?
The InChIKey is VRCMTRLOBJBKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O6/c1-15-6-5-7-18(14-15)23(30)25-19-12-10-17(11-13-19)24(31)27-26-22(29)16(2)34-21-9-4-3-8-20(21)28(32)33/h3-14,16H,1-2H3,(H,25,30)(H,26,29)(H,27,31).
What are the key properties of 3-methyl-N-[4-[[2-(2-nitrophenoxy)propanoylamino]carbamoyl]phenyl]benzamide?
3-methyl-N-[4-[[2-(2-nitrophenoxy)propanoylamino]carbamoyl]phenyl]benzamide has a molecular weight of 462.46 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[[2-(2-nitrophenoxy)propanoylamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 4944222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).