N-[2-(4-aminobutylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-benzylbutanamide

C23H30BrN3O2 — CID 127026973

IUPACN-[2-(4-aminobutylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-benzylbutanamide
SMILESCCCC(=O)N(Cc1ccccc1)C(C(=O)NCCCCN)c1ccc(Br)cc1
InChIInChI=1S/C23H30BrN3O2/c1-2-8-21(28)27(17-18-9-4-3-5-10-18)22(19-11-13-20(24)14-12-19)23(29)26-16-7-6-15-25/h3-5,9-14,22H,2,6-8,15-17,25H2,1H3,(H,26,29)
InChIKeyFSDBMBMBSNNNKY-UHFFFAOYSA-N
MW460.42 g/mol
LogP4.17
Rot. Bonds11

About N-[2-(4-aminobutylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-benzylbutanamide

N-[2-(4-aminobutylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-benzylbutanamide (PubChem CID 127026973) has the molecular formula C23H30BrN3O2 and a molecular weight of 460.42 g/mol. Its IUPAC name is N-[2-(4-aminobutylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-benzylbutanamide.

Molecular Properties

Compound NameN-[2-(4-aminobutylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-benzylbutanamide
PubChem CID127026973
Molecular FormulaC23H30BrN3O2
Molecular Weight460.42 g/mol
Exact Mass459.15
IUPAC NameN-[2-(4-aminobutylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-benzylbutanamide
SMILESCCCC(=O)N(Cc1ccccc1)C(C(=O)NCCCCN)c1ccc(Br)cc1
InChIInChI=1S/C23H30BrN3O2/c1-2-8-21(28)27(17-18-9-4-3-5-10-18)22(19-11-13-20(24)14-12-19)23(29)26-16-7-6-15-25/h3-5,9-14,22H,2,6-8,15-17,25H2,1H3,(H,26,29)
InChIKeyFSDBMBMBSNNNKY-UHFFFAOYSA-N
XLogP4.17
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminobutylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-benzylbutanamide?
The IUPAC name of N-[2-(4-aminobutylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-benzylbutanamide (CID 127026973) is N-[2-(4-aminobutylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-benzylbutanamide.
What is the SMILES notation for N-[2-(4-aminobutylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-benzylbutanamide?
The canonical SMILES for N-[2-(4-aminobutylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-benzylbutanamide is CCCC(=O)N(Cc1ccccc1)C(C(=O)NCCCCN)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-aminobutylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-benzylbutanamide?
The InChIKey is FSDBMBMBSNNNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN3O2/c1-2-8-21(28)27(17-18-9-4-3-5-10-18)22(19-11-13-20(24)14-12-19)23(29)26-16-7-6-15-25/h3-5,9-14,22H,2,6-8,15-17,25H2,1H3,(H,26,29).
What are the key properties of N-[2-(4-aminobutylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-benzylbutanamide?
N-[2-(4-aminobutylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-benzylbutanamide has a molecular weight of 460.42 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminobutylamino)-1-(4-bromophenyl)-2-oxoethyl]-N-benzylbutanamide is sourced from PubChem (CID 127026973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).