4-(4,5-dimethoxy-2-nitroanilino)butanamide

C12H17N3O5 — CID 83008392

IUPAC4-(4,5-dimethoxy-2-nitroanilino)butanamide
SMILESCOc1cc(NCCCC(N)=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H17N3O5/c1-19-10-6-8(14-5-3-4-12(13)16)9(15(17)18)7-11(10)20-2/h6-7,14H,3-5H2,1-2H3,(H2,13,16)
InChIKeyUMPWDOOFEAQUIH-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.29
Rot. Bonds8

About 4-(4,5-dimethoxy-2-nitroanilino)butanamide

4-(4,5-dimethoxy-2-nitroanilino)butanamide (PubChem CID 83008392) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-(4,5-dimethoxy-2-nitroanilino)butanamide.

Molecular Properties

Compound Name4-(4,5-dimethoxy-2-nitroanilino)butanamide
PubChem CID83008392
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name4-(4,5-dimethoxy-2-nitroanilino)butanamide
SMILESCOc1cc(NCCCC(N)=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H17N3O5/c1-19-10-6-8(14-5-3-4-12(13)16)9(15(17)18)7-11(10)20-2/h6-7,14H,3-5H2,1-2H3,(H2,13,16)
InChIKeyUMPWDOOFEAQUIH-UHFFFAOYSA-N
XLogP1.29
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

2-(4,5-dimethoxy-2-nitroanilino)ethylurea
CID 83113274
5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol
CID 107302435
4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389
4,5-dimethoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 83008459
4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline
CID 83005885
2-(4,5-dimethoxy-2-nitroanilino)-2-methylpropanamide
CID 83007846
1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol
CID 83008395
1-[2-(4,5-dimethoxy-2-nitroanilino)ethylamino]propan-2-ol
CID 104594213
(4,5-dimethoxy-2-nitrophenyl)hydrazine
CID 11435818
methyl N-(4,5-dimethoxy-2-nitrophenyl)carbamate
CID 110459513
4-(5-cyano-2-nitroanilino)butanamide
CID 104713484
4-(5-chloro-2-methyl-4-nitroanilino)butanamide
CID 115555717

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethoxy-2-nitroanilino)butanamide?
The IUPAC name of 4-(4,5-dimethoxy-2-nitroanilino)butanamide (CID 83008392) is 4-(4,5-dimethoxy-2-nitroanilino)butanamide.
What is the SMILES notation for 4-(4,5-dimethoxy-2-nitroanilino)butanamide?
The canonical SMILES for 4-(4,5-dimethoxy-2-nitroanilino)butanamide is COc1cc(NCCCC(N)=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4-(4,5-dimethoxy-2-nitroanilino)butanamide?
The InChIKey is UMPWDOOFEAQUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-19-10-6-8(14-5-3-4-12(13)16)9(15(17)18)7-11(10)20-2/h6-7,14H,3-5H2,1-2H3,(H2,13,16).
What are the key properties of 4-(4,5-dimethoxy-2-nitroanilino)butanamide?
4-(4,5-dimethoxy-2-nitroanilino)butanamide has a molecular weight of 283.28 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethoxy-2-nitroanilino)butanamide is sourced from PubChem (CID 83008392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).