4-[(4-bromo-8-formylnaphthalen-1-yl)-methylamino]-N-formylpentanamide

C18H19BrN2O3 — CID 167470285

IUPAC4-[(4-bromo-8-formylnaphthalen-1-yl)-methylamino]-N-formylpentanamide
SMILESCC(CCC(=O)NC=O)N(C)c1ccc(Br)c2cccc(C=O)c12
InChIInChI=1S/C18H19BrN2O3/c1-12(6-9-17(24)20-11-23)21(2)16-8-7-15(19)14-5-3-4-13(10-22)18(14)16/h3-5,7-8,10-12H,6,9H2,1-2H3,(H,20,23,24)
InChIKeyXKEWZXQWEUMDNY-UHFFFAOYSA-N
MW391.27 g/mol
LogP3.29
Rot. Bonds7

About 4-[(4-bromo-8-formylnaphthalen-1-yl)-methylamino]-N-formylpentanamide

4-[(4-bromo-8-formylnaphthalen-1-yl)-methylamino]-N-formylpentanamide (PubChem CID 167470285) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is 4-[(4-bromo-8-formylnaphthalen-1-yl)-methylamino]-N-formylpentanamide.

Molecular Properties

Compound Name4-[(4-bromo-8-formylnaphthalen-1-yl)-methylamino]-N-formylpentanamide
PubChem CID167470285
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC Name4-[(4-bromo-8-formylnaphthalen-1-yl)-methylamino]-N-formylpentanamide
SMILESCC(CCC(=O)NC=O)N(C)c1ccc(Br)c2cccc(C=O)c12
InChIInChI=1S/C18H19BrN2O3/c1-12(6-9-17(24)20-11-23)21(2)16-8-7-15(19)14-5-3-4-13(10-22)18(14)16/h3-5,7-8,10-12H,6,9H2,1-2H3,(H,20,23,24)
InChIKeyXKEWZXQWEUMDNY-UHFFFAOYSA-N
XLogP3.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-8-formylnaphthalen-1-yl)-methylamino]-N-formylpentanamide?
The IUPAC name of 4-[(4-bromo-8-formylnaphthalen-1-yl)-methylamino]-N-formylpentanamide (CID 167470285) is 4-[(4-bromo-8-formylnaphthalen-1-yl)-methylamino]-N-formylpentanamide.
What is the SMILES notation for 4-[(4-bromo-8-formylnaphthalen-1-yl)-methylamino]-N-formylpentanamide?
The canonical SMILES for 4-[(4-bromo-8-formylnaphthalen-1-yl)-methylamino]-N-formylpentanamide is CC(CCC(=O)NC=O)N(C)c1ccc(Br)c2cccc(C=O)c12.
What is the InChIKey of 4-[(4-bromo-8-formylnaphthalen-1-yl)-methylamino]-N-formylpentanamide?
The InChIKey is XKEWZXQWEUMDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3/c1-12(6-9-17(24)20-11-23)21(2)16-8-7-15(19)14-5-3-4-13(10-22)18(14)16/h3-5,7-8,10-12H,6,9H2,1-2H3,(H,20,23,24).
What are the key properties of 4-[(4-bromo-8-formylnaphthalen-1-yl)-methylamino]-N-formylpentanamide?
4-[(4-bromo-8-formylnaphthalen-1-yl)-methylamino]-N-formylpentanamide has a molecular weight of 391.27 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-8-formylnaphthalen-1-yl)-methylamino]-N-formylpentanamide is sourced from PubChem (CID 167470285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).