N-[4-(bromomethyl)phenyl]-2-[[3-methyl-3-(3-methylbutoxy)butanoyl]amino]pentanamide

C22H35BrN2O3 — CID 142243933

IUPACN-[4-(bromomethyl)phenyl]-2-[[3-methyl-3-(3-methylbutoxy)butanoyl]amino]pentanamide
SMILESCCCC(NC(=O)CC(C)(C)OCCC(C)C)C(=O)Nc1ccc(CBr)cc1
InChIInChI=1S/C22H35BrN2O3/c1-6-7-19(21(27)24-18-10-8-17(15-23)9-11-18)25-20(26)14-22(4,5)28-13-12-16(2)3/h8-11,16,19H,6-7,12-15H2,1-5H3,(H,24,27)(H,25,26)
InChIKeyVIGQRMUDVNGNOR-UHFFFAOYSA-N
MW455.44 g/mol
LogP5.04
Rot. Bonds12

About N-[4-(bromomethyl)phenyl]-2-[[3-methyl-3-(3-methylbutoxy)butanoyl]amino]pentanamide

N-[4-(bromomethyl)phenyl]-2-[[3-methyl-3-(3-methylbutoxy)butanoyl]amino]pentanamide (PubChem CID 142243933) has the molecular formula C22H35BrN2O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is N-[4-(bromomethyl)phenyl]-2-[[3-methyl-3-(3-methylbutoxy)butanoyl]amino]pentanamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)phenyl]-2-[[3-methyl-3-(3-methylbutoxy)butanoyl]amino]pentanamide
PubChem CID142243933
Molecular FormulaC22H35BrN2O3
Molecular Weight455.44 g/mol
Exact Mass454.18
IUPAC NameN-[4-(bromomethyl)phenyl]-2-[[3-methyl-3-(3-methylbutoxy)butanoyl]amino]pentanamide
SMILESCCCC(NC(=O)CC(C)(C)OCCC(C)C)C(=O)Nc1ccc(CBr)cc1
InChIInChI=1S/C22H35BrN2O3/c1-6-7-19(21(27)24-18-10-8-17(15-23)9-11-18)25-20(26)14-22(4,5)28-13-12-16(2)3/h8-11,16,19H,6-7,12-15H2,1-5H3,(H,24,27)(H,25,26)
InChIKeyVIGQRMUDVNGNOR-UHFFFAOYSA-N
XLogP5.04
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(bromomethyl)anilino]-2-oxoethyl]-3-methyl-3-(3-methylbutoxy)butanamide
CID 142243952
N-[4-(bromomethyl)phenyl]-2-methylpentanamide
CID 114310848
5-[4-(bromomethyl)anilino]-4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid
CID 174913093
(4S)-5-[4-(bromomethyl)anilino]-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid
CID 174913092
(2S)-N-(4-acetamidophenyl)-2-methylpentanamide
CID 670216
N-(4-hydroxyphenyl)-2-methylpentanamide
CID 43210200
N-(4-fluorophenyl)-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 24640357
(2S)-2-[[2-(4-acetamidophenyl)acetyl]amino]pentanoic acid
CID 107564044
(2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide
CID 94187740
(2R)-2-[[2-(4-acetamidophenyl)acetyl]amino]pentanoic acid
CID 107563002
ethyl 4-[4-(bromomethyl)phenyl]-2-methylbutanoate
CID 67584068
2-methyl-N-phenylpentanamide
CID 4627801

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)phenyl]-2-[[3-methyl-3-(3-methylbutoxy)butanoyl]amino]pentanamide?
The IUPAC name of N-[4-(bromomethyl)phenyl]-2-[[3-methyl-3-(3-methylbutoxy)butanoyl]amino]pentanamide (CID 142243933) is N-[4-(bromomethyl)phenyl]-2-[[3-methyl-3-(3-methylbutoxy)butanoyl]amino]pentanamide.
What is the SMILES notation for N-[4-(bromomethyl)phenyl]-2-[[3-methyl-3-(3-methylbutoxy)butanoyl]amino]pentanamide?
The canonical SMILES for N-[4-(bromomethyl)phenyl]-2-[[3-methyl-3-(3-methylbutoxy)butanoyl]amino]pentanamide is CCCC(NC(=O)CC(C)(C)OCCC(C)C)C(=O)Nc1ccc(CBr)cc1.
What is the InChIKey of N-[4-(bromomethyl)phenyl]-2-[[3-methyl-3-(3-methylbutoxy)butanoyl]amino]pentanamide?
The InChIKey is VIGQRMUDVNGNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BrN2O3/c1-6-7-19(21(27)24-18-10-8-17(15-23)9-11-18)25-20(26)14-22(4,5)28-13-12-16(2)3/h8-11,16,19H,6-7,12-15H2,1-5H3,(H,24,27)(H,25,26).
What are the key properties of N-[4-(bromomethyl)phenyl]-2-[[3-methyl-3-(3-methylbutoxy)butanoyl]amino]pentanamide?
N-[4-(bromomethyl)phenyl]-2-[[3-methyl-3-(3-methylbutoxy)butanoyl]amino]pentanamide has a molecular weight of 455.44 g/mol, XLogP of 5.04, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)phenyl]-2-[[3-methyl-3-(3-methylbutoxy)butanoyl]amino]pentanamide is sourced from PubChem (CID 142243933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).