3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide

C19H20Cl2N4O4 — CID 38508977

IUPAC3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CCN(C)CC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C19H20Cl2N4O4/c1-12-10-13(25(28)29)6-7-16(12)22-17(26)8-9-24(2)11-18(27)23-19-14(20)4-3-5-15(19)21/h3-7,10H,8-9,11H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyJWDBWCFZNZKIHV-UHFFFAOYSA-N
MW439.30 g/mol
LogP4.11
Rot. Bonds8

About 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide

3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide (PubChem CID 38508977) has the molecular formula C19H20Cl2N4O4 and a molecular weight of 439.30 g/mol. Its IUPAC name is 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide
PubChem CID38508977
Molecular FormulaC19H20Cl2N4O4
Molecular Weight439.30 g/mol
Exact Mass438.09
IUPAC Name3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CCN(C)CC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C19H20Cl2N4O4/c1-12-10-13(25(28)29)6-7-16(12)22-17(26)8-9-24(2)11-18(27)23-19-14(20)4-3-5-15(19)21/h3-7,10H,8-9,11H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyJWDBWCFZNZKIHV-UHFFFAOYSA-N
XLogP4.11
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 54.11
H-Bond Donors ≤ 52
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-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 9288076
N-(2-chloro-4-nitrophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 9288060
2-[(4-fluorophenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 9252111
2-[(2-chlorophenyl)methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 9057976
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
N-(3-methoxyphenyl)-2-[methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]acetamide
CID 9198763
3-(3-chlorophenyl)-N-(2-methyl-4-nitrophenyl)propanamide
CID 19237296
2-[benzyl(methyl)amino]-N-(2-chloro-4-nitrophenyl)acetamide
CID 8901305
2-[(4-methoxyphenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 8778343
N-(2-chloro-4-nitrophenyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]acetamide
CID 111336322
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 7942128
3-[ethyl(2-methylprop-2-enyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide
CID 86917891

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide?
The IUPAC name of 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide (CID 38508977) is 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide.
What is the SMILES notation for 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide?
The canonical SMILES for 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CCN(C)CC(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide?
The InChIKey is JWDBWCFZNZKIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O4/c1-12-10-13(25(28)29)6-7-16(12)22-17(26)8-9-24(2)11-18(27)23-19-14(20)4-3-5-15(19)21/h3-7,10H,8-9,11H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide?
3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide has a molecular weight of 439.30 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide is sourced from PubChem (CID 38508977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).