1-[3-nitro-4-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)propyl]amino]phenyl]ethanone

C20H20N4O3 — CID 97257189

IUPAC1-[3-nitro-4-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)propyl]amino]phenyl]ethanone
SMILESCC[C@H](Nc1ccc(C(C)=O)cc1[N+](=O)[O-])c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C20H20N4O3/c1-3-16(20-21-12-18(23-20)14-7-5-4-6-8-14)22-17-10-9-15(13(2)25)11-19(17)24(26)27/h4-12,16,22H,3H2,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeyALTQDAFYGQUHGV-INIZCTEOSA-N
MW364.41 g/mol
LogP4.75
Rot. Bonds7

About 1-[3-nitro-4-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)propyl]amino]phenyl]ethanone

1-[3-nitro-4-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)propyl]amino]phenyl]ethanone (PubChem CID 97257189) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-[3-nitro-4-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)propyl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-nitro-4-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)propyl]amino]phenyl]ethanone
PubChem CID97257189
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name1-[3-nitro-4-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)propyl]amino]phenyl]ethanone
SMILESCC[C@H](Nc1ccc(C(C)=O)cc1[N+](=O)[O-])c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C20H20N4O3/c1-3-16(20-21-12-18(23-20)14-7-5-4-6-8-14)22-17-10-9-15(13(2)25)11-19(17)24(26)27/h4-12,16,22H,3H2,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeyALTQDAFYGQUHGV-INIZCTEOSA-N
XLogP4.75
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.75
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)propyl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-nitro-4-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)propyl]amino]phenyl]ethanone (CID 97257189) is 1-[3-nitro-4-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)propyl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-nitro-4-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)propyl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-nitro-4-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)propyl]amino]phenyl]ethanone is CC[C@H](Nc1ccc(C(C)=O)cc1[N+](=O)[O-])c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 1-[3-nitro-4-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)propyl]amino]phenyl]ethanone?
The InChIKey is ALTQDAFYGQUHGV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-3-16(20-21-12-18(23-20)14-7-5-4-6-8-14)22-17-10-9-15(13(2)25)11-19(17)24(26)27/h4-12,16,22H,3H2,1-2H3,(H,21,23)/t16-/m0/s1.
What are the key properties of 1-[3-nitro-4-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)propyl]amino]phenyl]ethanone?
1-[3-nitro-4-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)propyl]amino]phenyl]ethanone has a molecular weight of 364.41 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)propyl]amino]phenyl]ethanone is sourced from PubChem (CID 97257189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).