N-[4-(2,4-dinitroanilino)phenyl]-3-methylbutanamide

C17H18N4O5 — CID 17194005

IUPACN-[4-(2,4-dinitroanilino)phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N4O5/c1-11(2)9-17(22)19-13-5-3-12(4-6-13)18-15-8-7-14(20(23)24)10-16(15)21(25)26/h3-8,10-11,18H,9H2,1-2H3,(H,19,22)
InChIKeyDNAFXVVIXSQRHN-UHFFFAOYSA-N
MW358.35 g/mol
LogP4.23
Rot. Bonds7

About N-[4-(2,4-dinitroanilino)phenyl]-3-methylbutanamide

N-[4-(2,4-dinitroanilino)phenyl]-3-methylbutanamide (PubChem CID 17194005) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is N-[4-(2,4-dinitroanilino)phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-(2,4-dinitroanilino)phenyl]-3-methylbutanamide
PubChem CID17194005
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC NameN-[4-(2,4-dinitroanilino)phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N4O5/c1-11(2)9-17(22)19-13-5-3-12(4-6-13)18-15-8-7-14(20(23)24)10-16(15)21(25)26/h3-8,10-11,18H,9H2,1-2H3,(H,19,22)
InChIKeyDNAFXVVIXSQRHN-UHFFFAOYSA-N
XLogP4.23
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-methyl-N-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylanilino)phenyl]butanamide
CID 24661955
1-[4-(2,4-dinitroanilino)phenyl]ethanol
CID 141052609
N-[4-(2,4-dinitroanilino)phenyl]-3-phenylpropanamide
CID 17233528
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231
N-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
(Z)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid
CID 5333554
propyl 4-(2,4-dinitroanilino)benzoate
CID 71388032
4-(2,4-dinitroanilino)benzaldehyde
CID 6917279
[5-(2,4-dinitroanilino)-3-(hydroxymethyl)-2-methylphenyl]methanol
CID 134108811
3-chloro-N-(2,4-dinitrophenyl)-2-methylpropanamide
CID 62727735
(2S)-2-azaniumyl-4-(4-nitroanilino)-4-oxobutanoate
CID 7408380

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dinitroanilino)phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-(2,4-dinitroanilino)phenyl]-3-methylbutanamide (CID 17194005) is N-[4-(2,4-dinitroanilino)phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-(2,4-dinitroanilino)phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-(2,4-dinitroanilino)phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(2,4-dinitroanilino)phenyl]-3-methylbutanamide?
The InChIKey is DNAFXVVIXSQRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-11(2)9-17(22)19-13-5-3-12(4-6-13)18-15-8-7-14(20(23)24)10-16(15)21(25)26/h3-8,10-11,18H,9H2,1-2H3,(H,19,22).
What are the key properties of N-[4-(2,4-dinitroanilino)phenyl]-3-methylbutanamide?
N-[4-(2,4-dinitroanilino)phenyl]-3-methylbutanamide has a molecular weight of 358.35 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dinitroanilino)phenyl]-3-methylbutanamide is sourced from PubChem (CID 17194005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).