5-bromo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pentanamide

C16H23BrN2O2 — CID 107907654

IUPAC5-bromo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pentanamide
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)CCCCBr)cc1
InChIInChI=1S/C16H23BrN2O2/c1-12(2)16(21)19-14-8-6-13(7-9-14)11-18-15(20)5-3-4-10-17/h6-9,12H,3-5,10-11H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyAJJURVDQFZYYFN-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.46
Rot. Bonds8

About 5-bromo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pentanamide

5-bromo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pentanamide (PubChem CID 107907654) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 5-bromo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pentanamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pentanamide
PubChem CID107907654
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name5-bromo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pentanamide
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)CCCCBr)cc1
InChIInChI=1S/C16H23BrN2O2/c1-12(2)16(21)19-14-8-6-13(7-9-14)11-18-15(20)5-3-4-10-17/h6-9,12H,3-5,10-11H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyAJJURVDQFZYYFN-UHFFFAOYSA-N
XLogP3.46
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-thiophen-2-ylbutanamide
CID 51332838
N-[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 18151252
4-chloro-N-[3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropyl]benzamide
CID 55510352
3-amino-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride
CID 119701237
N-[4-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylpropanamide;hydrochloride
CID 119277416
N-[4-[(2-aminopropanoylamino)methyl]phenyl]-2-methylpropanamide;hydrochloride
CID 119277407
2-methyl-3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropanoic acid
CID 114897148
2-methyl-N-[4-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]phenyl]propanamide
CID 78915789
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-oxo-4-(4-propoxyphenyl)butanamide
CID 55509603
5-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 114014911
3-amino-2-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]propanamide
CID 62668740
4-[(carbamoylamino)methyl]-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 36557221

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pentanamide?
The IUPAC name of 5-bromo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pentanamide (CID 107907654) is 5-bromo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pentanamide.
What is the SMILES notation for 5-bromo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pentanamide?
The canonical SMILES for 5-bromo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pentanamide is CC(C)C(=O)Nc1ccc(CNC(=O)CCCCBr)cc1.
What is the InChIKey of 5-bromo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pentanamide?
The InChIKey is AJJURVDQFZYYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-12(2)16(21)19-14-8-6-13(7-9-14)11-18-15(20)5-3-4-10-17/h6-9,12H,3-5,10-11H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of 5-bromo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pentanamide?
5-bromo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pentanamide has a molecular weight of 355.28 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pentanamide is sourced from PubChem (CID 107907654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).