4-(2-methoxyethylamino)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-nitrobenzamide

C25H27N5O5 — CID 55957153

IUPAC4-(2-methoxyethylamino)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-nitrobenzamide
SMILESCOCCNc1ccc(C(=O)NCc2cccc(NC(=O)Nc3cccc(C)c3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H27N5O5/c1-17-5-3-7-20(13-17)28-25(32)29-21-8-4-6-18(14-21)16-27-24(31)19-9-10-22(26-11-12-35-2)23(15-19)30(33)34/h3-10,13-15,26H,11-12,16H2,1-2H3,(H,27,31)(H2,28,29,32)
InChIKeyOORWWAAIYKPBLL-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.54
Rot. Bonds10

About 4-(2-methoxyethylamino)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-nitrobenzamide

4-(2-methoxyethylamino)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-nitrobenzamide (PubChem CID 55957153) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is 4-(2-methoxyethylamino)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(2-methoxyethylamino)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-nitrobenzamide
PubChem CID55957153
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name4-(2-methoxyethylamino)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-nitrobenzamide
SMILESCOCCNc1ccc(C(=O)NCc2cccc(NC(=O)Nc3cccc(C)c3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H27N5O5/c1-17-5-3-7-20(13-17)28-25(32)29-21-8-4-6-18(14-21)16-27-24(31)19-9-10-22(26-11-12-35-2)23(15-19)30(33)34/h3-10,13-15,26H,11-12,16H2,1-2H3,(H,27,31)(H2,28,29,32)
InChIKeyOORWWAAIYKPBLL-UHFFFAOYSA-N
XLogP4.54
TPSA134.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-acetamidophenyl)methyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 24628947
4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 24512537
N-(2-anilino-2-oxoethyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 55957393
N-(3-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27826592
4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 2947816
4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 35864190
4-(2-methoxyethylamino)-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 42236853
N-[[3-(butanoylamino)phenyl]methyl]-4-(methylamino)-3-nitrobenzamide
CID 60515221
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide
CID 18110138
4-(2-methoxyethylamino)-3-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 27053390
N-(4-ethylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27826267

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylamino)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-(2-methoxyethylamino)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-nitrobenzamide (CID 55957153) is 4-(2-methoxyethylamino)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(2-methoxyethylamino)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-(2-methoxyethylamino)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-nitrobenzamide is COCCNc1ccc(C(=O)NCc2cccc(NC(=O)Nc3cccc(C)c3)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-methoxyethylamino)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-nitrobenzamide?
The InChIKey is OORWWAAIYKPBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-17-5-3-7-20(13-17)28-25(32)29-21-8-4-6-18(14-21)16-27-24(31)19-9-10-22(26-11-12-35-2)23(15-19)30(33)34/h3-10,13-15,26H,11-12,16H2,1-2H3,(H,27,31)(H2,28,29,32).
What are the key properties of 4-(2-methoxyethylamino)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-nitrobenzamide?
4-(2-methoxyethylamino)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-nitrobenzamide has a molecular weight of 477.52 g/mol, XLogP of 4.54, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylamino)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 55957153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).