N-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide

C20H24N4O5 — CID 42747549

IUPACN-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide
SMILESCOCCNC(=O)c1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1N(C)C
InChIInChI=1S/C20H24N4O5/c1-13-5-6-14(11-18(13)24(27)28)19(25)22-15-7-8-17(23(2)3)16(12-15)20(26)21-9-10-29-4/h5-8,11-12H,9-10H2,1-4H3,(H,21,26)(H,22,25)
InChIKeyTUAXUPIZNWMKKC-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.60
Rot. Bonds8

About N-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide

N-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide (PubChem CID 42747549) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide
PubChem CID42747549
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC NameN-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide
SMILESCOCCNC(=O)c1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1N(C)C
InChIInChI=1S/C20H24N4O5/c1-13-5-6-14(11-18(13)24(27)28)19(25)22-15-7-8-17(23(2)3)16(12-15)20(26)21-9-10-29-4/h5-8,11-12H,9-10H2,1-4H3,(H,21,26)(H,22,25)
InChIKeyTUAXUPIZNWMKKC-UHFFFAOYSA-N
XLogP2.60
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[3-[2-(diethylamino)ethylcarbamoyl]-4-(dimethylamino)phenyl]-4-methyl-3-nitrobenzamide
CID 42747675
2-(dimethylamino)-N-(2-methoxyethyl)-5-[(4-methylbenzoyl)amino]benzamide
CID 4036231
2-(dimethylamino)-N-(3-methoxypropyl)-5-[(4-nitrobenzoyl)amino]benzamide
CID 3938181
4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 27659209
N-[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide
CID 3948039
2-(dimethylamino)-N-(2-methoxyethyl)-5-nitrobenzamide
CID 29198574
2-(dimethylamino)-N-(4-methyl-3-nitrophenyl)-5-nitrobenzamide
CID 43012608
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(dimethylamino)-N-(2-methoxyethyl)benzamide
CID 3905630
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
ethyl 4-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)anilino]-4-oxobutanoate
CID 42747552
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
N-[4-[butyl(furan-2-ylmethyl)amino]-3-(propylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide
CID 4692897

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide (CID 42747549) is N-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide is COCCNC(=O)c1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1N(C)C.
What is the InChIKey of N-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide?
The InChIKey is TUAXUPIZNWMKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-13-5-6-14(11-18(13)24(27)28)19(25)22-15-7-8-17(23(2)3)16(12-15)20(26)21-9-10-29-4/h5-8,11-12H,9-10H2,1-4H3,(H,21,26)(H,22,25).
What are the key properties of N-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide?
N-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide has a molecular weight of 400.44 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 42747549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).