3-[[2-(4-bromophenyl)acetyl]amino]-3-[3-nitro-4-(propan-2-ylamino)phenyl]propanamide

C20H23BrN4O4 — CID 16746205

IUPAC3-[[2-(4-bromophenyl)acetyl]amino]-3-[3-nitro-4-(propan-2-ylamino)phenyl]propanamide
SMILESCC(C)Nc1ccc(C(CC(N)=O)NC(=O)Cc2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23BrN4O4/c1-12(2)23-16-8-5-14(10-18(16)25(28)29)17(11-19(22)26)24-20(27)9-13-3-6-15(21)7-4-13/h3-8,10,12,17,23H,9,11H2,1-2H3,(H2,22,26)(H,24,27)
InChIKeyJHGXOSBRFKPAIX-UHFFFAOYSA-N
MW463.33 g/mol
LogP3.45
Rot. Bonds9

About 3-[[2-(4-bromophenyl)acetyl]amino]-3-[3-nitro-4-(propan-2-ylamino)phenyl]propanamide

3-[[2-(4-bromophenyl)acetyl]amino]-3-[3-nitro-4-(propan-2-ylamino)phenyl]propanamide (PubChem CID 16746205) has the molecular formula C20H23BrN4O4 and a molecular weight of 463.33 g/mol. Its IUPAC name is 3-[[2-(4-bromophenyl)acetyl]amino]-3-[3-nitro-4-(propan-2-ylamino)phenyl]propanamide.

Molecular Properties

Compound Name3-[[2-(4-bromophenyl)acetyl]amino]-3-[3-nitro-4-(propan-2-ylamino)phenyl]propanamide
PubChem CID16746205
Molecular FormulaC20H23BrN4O4
Molecular Weight463.33 g/mol
Exact Mass462.09
IUPAC Name3-[[2-(4-bromophenyl)acetyl]amino]-3-[3-nitro-4-(propan-2-ylamino)phenyl]propanamide
SMILESCC(C)Nc1ccc(C(CC(N)=O)NC(=O)Cc2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23BrN4O4/c1-12(2)23-16-8-5-14(10-18(16)25(28)29)17(11-19(22)26)24-20(27)9-13-3-6-15(21)7-4-13/h3-8,10,12,17,23H,9,11H2,1-2H3,(H2,22,26)(H,24,27)
InChIKeyJHGXOSBRFKPAIX-UHFFFAOYSA-N
XLogP3.45
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 53.45
H-Bond Donors ≤ 53
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 3-[[2-(4-bromophenyl)acetyl]amino]-3-[3-nitro-4-(propan-2-ylamino)phenyl]propanamide?
The IUPAC name of 3-[[2-(4-bromophenyl)acetyl]amino]-3-[3-nitro-4-(propan-2-ylamino)phenyl]propanamide (CID 16746205) is 3-[[2-(4-bromophenyl)acetyl]amino]-3-[3-nitro-4-(propan-2-ylamino)phenyl]propanamide.
What is the SMILES notation for 3-[[2-(4-bromophenyl)acetyl]amino]-3-[3-nitro-4-(propan-2-ylamino)phenyl]propanamide?
The canonical SMILES for 3-[[2-(4-bromophenyl)acetyl]amino]-3-[3-nitro-4-(propan-2-ylamino)phenyl]propanamide is CC(C)Nc1ccc(C(CC(N)=O)NC(=O)Cc2ccc(Br)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[[2-(4-bromophenyl)acetyl]amino]-3-[3-nitro-4-(propan-2-ylamino)phenyl]propanamide?
The InChIKey is JHGXOSBRFKPAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O4/c1-12(2)23-16-8-5-14(10-18(16)25(28)29)17(11-19(22)26)24-20(27)9-13-3-6-15(21)7-4-13/h3-8,10,12,17,23H,9,11H2,1-2H3,(H2,22,26)(H,24,27).
What are the key properties of 3-[[2-(4-bromophenyl)acetyl]amino]-3-[3-nitro-4-(propan-2-ylamino)phenyl]propanamide?
3-[[2-(4-bromophenyl)acetyl]amino]-3-[3-nitro-4-(propan-2-ylamino)phenyl]propanamide has a molecular weight of 463.33 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromophenyl)acetyl]amino]-3-[3-nitro-4-(propan-2-ylamino)phenyl]propanamide is sourced from PubChem (CID 16746205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).