2-[4-(dimethylamino)anilino]-N-(2-methoxy-5-nitrophenyl)propanamide

C18H22N4O4 — CID 4056509

IUPAC2-[4-(dimethylamino)anilino]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C18H22N4O4/c1-12(19-13-5-7-14(8-6-13)21(2)3)18(23)20-16-11-15(22(24)25)9-10-17(16)26-4/h5-12,19H,1-4H3,(H,20,23)
InChIKeyBHUMCWZGEOYQID-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.11
Rot. Bonds7

About 2-[4-(dimethylamino)anilino]-N-(2-methoxy-5-nitrophenyl)propanamide

2-[4-(dimethylamino)anilino]-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 4056509) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-[4-(dimethylamino)anilino]-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)anilino]-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID4056509
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name2-[4-(dimethylamino)anilino]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C18H22N4O4/c1-12(19-13-5-7-14(8-6-13)21(2)3)18(23)20-16-11-15(22(24)25)9-10-17(16)26-4/h5-12,19H,1-4H3,(H,20,23)
InChIKeyBHUMCWZGEOYQID-UHFFFAOYSA-N
XLogP3.11
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.11
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)anilino]-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of 2-[4-(dimethylamino)anilino]-N-(2-methoxy-5-nitrophenyl)propanamide (CID 4056509) is 2-[4-(dimethylamino)anilino]-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for 2-[4-(dimethylamino)anilino]-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for 2-[4-(dimethylamino)anilino]-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Nc1ccc(N(C)C)cc1.
What is the InChIKey of 2-[4-(dimethylamino)anilino]-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is BHUMCWZGEOYQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-12(19-13-5-7-14(8-6-13)21(2)3)18(23)20-16-11-15(22(24)25)9-10-17(16)26-4/h5-12,19H,1-4H3,(H,20,23).
What are the key properties of 2-[4-(dimethylamino)anilino]-N-(2-methoxy-5-nitrophenyl)propanamide?
2-[4-(dimethylamino)anilino]-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 358.40 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)anilino]-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 4056509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).