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

C21H18N4O5 — CID 17233528

IUPACN-[4-(2,4-dinitroanilino)phenyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H18N4O5/c26-21(13-6-15-4-2-1-3-5-15)23-17-9-7-16(8-10-17)22-19-12-11-18(24(27)28)14-20(19)25(29)30/h1-5,7-12,14,22H,6,13H2,(H,23,26)
InChIKeyCMIVTYNBWWJCBE-UHFFFAOYSA-N
MW406.40 g/mol
LogP4.82
Rot. Bonds8

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

N-[4-(2,4-dinitroanilino)phenyl]-3-phenylpropanamide (PubChem CID 17233528) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is N-[4-(2,4-dinitroanilino)phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-(2,4-dinitroanilino)phenyl]-3-phenylpropanamide
PubChem CID17233528
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC NameN-[4-(2,4-dinitroanilino)phenyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H18N4O5/c26-21(13-6-15-4-2-1-3-5-15)23-17-9-7-16(8-10-17)22-19-12-11-18(24(27)28)14-20(19)25(29)30/h1-5,7-12,14,22H,6,13H2,(H,23,26)
InChIKeyCMIVTYNBWWJCBE-UHFFFAOYSA-N
XLogP4.82
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.82
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

N-[4-(2,4-dinitroanilino)phenyl]-3-methylbutanamide
CID 17194005
2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline
CID 4947500
(Z)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid
CID 5333554
3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233673
3-(4-benzylpiperazin-1-yl)-1-[4-(2,4-dinitroanilino)phenyl]propan-1-one;dihydrochloride
CID 87824427
N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-phenylpropanamide
CID 11567570
2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4946747
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231
N-(4-anilinophenyl)-3-[(3-nitrophenyl)methylamino]propanamide
CID 22646387
2-(4-nitrophenoxy)-N-[4-(3-phenylpropanoylamino)phenyl]propanamide
CID 17233582
N,N'-bis[4-(3-phenylpropanoylamino)phenyl]pentanediamide
CID 17233797
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 4945760

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dinitroanilino)phenyl]-3-phenylpropanamide?
The IUPAC name of N-[4-(2,4-dinitroanilino)phenyl]-3-phenylpropanamide (CID 17233528) is N-[4-(2,4-dinitroanilino)phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[4-(2,4-dinitroanilino)phenyl]-3-phenylpropanamide?
The canonical SMILES for N-[4-(2,4-dinitroanilino)phenyl]-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(2,4-dinitroanilino)phenyl]-3-phenylpropanamide?
The InChIKey is CMIVTYNBWWJCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c26-21(13-6-15-4-2-1-3-5-15)23-17-9-7-16(8-10-17)22-19-12-11-18(24(27)28)14-20(19)25(29)30/h1-5,7-12,14,22H,6,13H2,(H,23,26).
What are the key properties of N-[4-(2,4-dinitroanilino)phenyl]-3-phenylpropanamide?
N-[4-(2,4-dinitroanilino)phenyl]-3-phenylpropanamide has a molecular weight of 406.40 g/mol, XLogP of 4.82, 8 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-phenylpropanamide is sourced from PubChem (CID 17233528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).