2-methyl-N-[4-methyl-3-[[2-(4-methyl-3-nitroanilino)-2-oxoethyl]amino]phenyl]propanamide

C20H24N4O4 — CID 55892711

IUPAC2-methyl-N-[4-methyl-3-[[2-(4-methyl-3-nitroanilino)-2-oxoethyl]amino]phenyl]propanamide
SMILESCc1ccc(NC(=O)C(C)C)cc1NCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O4/c1-12(2)20(26)23-15-7-5-13(3)17(9-15)21-11-19(25)22-16-8-6-14(4)18(10-16)24(27)28/h5-10,12,21H,11H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyJSOBPTCGNRCNFL-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.86
Rot. Bonds7

About 2-methyl-N-[4-methyl-3-[[2-(4-methyl-3-nitroanilino)-2-oxoethyl]amino]phenyl]propanamide

2-methyl-N-[4-methyl-3-[[2-(4-methyl-3-nitroanilino)-2-oxoethyl]amino]phenyl]propanamide (PubChem CID 55892711) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-methyl-N-[4-methyl-3-[[2-(4-methyl-3-nitroanilino)-2-oxoethyl]amino]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-methyl-3-[[2-(4-methyl-3-nitroanilino)-2-oxoethyl]amino]phenyl]propanamide
PubChem CID55892711
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name2-methyl-N-[4-methyl-3-[[2-(4-methyl-3-nitroanilino)-2-oxoethyl]amino]phenyl]propanamide
SMILESCc1ccc(NC(=O)C(C)C)cc1NCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O4/c1-12(2)20(26)23-15-7-5-13(3)17(9-15)21-11-19(25)22-16-8-6-14(4)18(10-16)24(27)28/h5-10,12,21H,11H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyJSOBPTCGNRCNFL-UHFFFAOYSA-N
XLogP3.86
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.86
H-Bond Donors ≤ 53
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

2-methyl-N-[4-methyl-3-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]phenyl]propanamide
CID 47063867
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CID 26438397
4-methyl-N-(4-methyl-3-nitrophenyl)pentanamide
CID 39753327
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
N-[3-[[2-(2-fluoroanilino)-2-oxoethyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 87029073
2-methyl-N-[4-methyl-3-[[2-[(2-methylphenyl)methylamino]-2-oxoethyl]amino]phenyl]propanamide
CID 60537469
3-amino-2-methyl-N-(4-methyl-3-nitrophenyl)propanamide
CID 62669230
4-[2-[2-methyl-5-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55708109
2,3-dimethyl-4-(4-methyl-3-nitroanilino)-4-oxobutanoic acid
CID 103496212
2-amino-N-(4-methyl-3-nitrophenyl)butanamide
CID 43649478
N-(4-methyl-3-nitrophenyl)-2-propan-2-ylsulfonylpropanamide
CID 60553956
2-[3,3-dimethylbutan-2-yl(methyl)amino]-N-(4-methyl-3-nitrophenyl)acetamide
CID 46594715

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-methyl-3-[[2-(4-methyl-3-nitroanilino)-2-oxoethyl]amino]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[4-methyl-3-[[2-(4-methyl-3-nitroanilino)-2-oxoethyl]amino]phenyl]propanamide (CID 55892711) is 2-methyl-N-[4-methyl-3-[[2-(4-methyl-3-nitroanilino)-2-oxoethyl]amino]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-methyl-3-[[2-(4-methyl-3-nitroanilino)-2-oxoethyl]amino]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-methyl-3-[[2-(4-methyl-3-nitroanilino)-2-oxoethyl]amino]phenyl]propanamide is Cc1ccc(NC(=O)C(C)C)cc1NCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-N-[4-methyl-3-[[2-(4-methyl-3-nitroanilino)-2-oxoethyl]amino]phenyl]propanamide?
The InChIKey is JSOBPTCGNRCNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-12(2)20(26)23-15-7-5-13(3)17(9-15)21-11-19(25)22-16-8-6-14(4)18(10-16)24(27)28/h5-10,12,21H,11H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of 2-methyl-N-[4-methyl-3-[[2-(4-methyl-3-nitroanilino)-2-oxoethyl]amino]phenyl]propanamide?
2-methyl-N-[4-methyl-3-[[2-(4-methyl-3-nitroanilino)-2-oxoethyl]amino]phenyl]propanamide has a molecular weight of 384.44 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-methyl-3-[[2-(4-methyl-3-nitroanilino)-2-oxoethyl]amino]phenyl]propanamide is sourced from PubChem (CID 55892711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).