N-[2-[4-(bromomethyl)anilino]-2-oxoethyl]-3-methyl-3-(3-methylbutoxy)butanamide

C19H29BrN2O3 — CID 142243952

IUPACN-[2-[4-(bromomethyl)anilino]-2-oxoethyl]-3-methyl-3-(3-methylbutoxy)butanamide
SMILESCC(C)CCOC(C)(C)CC(=O)NCC(=O)Nc1ccc(CBr)cc1
InChIInChI=1S/C19H29BrN2O3/c1-14(2)9-10-25-19(3,4)11-17(23)21-13-18(24)22-16-7-5-15(12-20)6-8-16/h5-8,14H,9-13H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyWGPNGZGOCIMPLK-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.87
Rot. Bonds10

About N-[2-[4-(bromomethyl)anilino]-2-oxoethyl]-3-methyl-3-(3-methylbutoxy)butanamide

N-[2-[4-(bromomethyl)anilino]-2-oxoethyl]-3-methyl-3-(3-methylbutoxy)butanamide (PubChem CID 142243952) has the molecular formula C19H29BrN2O3 and a molecular weight of 413.36 g/mol. Its IUPAC name is N-[2-[4-(bromomethyl)anilino]-2-oxoethyl]-3-methyl-3-(3-methylbutoxy)butanamide.

Molecular Properties

Compound NameN-[2-[4-(bromomethyl)anilino]-2-oxoethyl]-3-methyl-3-(3-methylbutoxy)butanamide
PubChem CID142243952
Molecular FormulaC19H29BrN2O3
Molecular Weight413.36 g/mol
Exact Mass412.14
IUPAC NameN-[2-[4-(bromomethyl)anilino]-2-oxoethyl]-3-methyl-3-(3-methylbutoxy)butanamide
SMILESCC(C)CCOC(C)(C)CC(=O)NCC(=O)Nc1ccc(CBr)cc1
InChIInChI=1S/C19H29BrN2O3/c1-14(2)9-10-25-19(3,4)11-17(23)21-13-18(24)22-16-7-5-15(12-20)6-8-16/h5-8,14H,9-13H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyWGPNGZGOCIMPLK-UHFFFAOYSA-N
XLogP3.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(bromomethyl)anilino]-2-oxoethyl]-3-methyl-3-(3-methylbutoxy)butanamide?
The IUPAC name of N-[2-[4-(bromomethyl)anilino]-2-oxoethyl]-3-methyl-3-(3-methylbutoxy)butanamide (CID 142243952) is N-[2-[4-(bromomethyl)anilino]-2-oxoethyl]-3-methyl-3-(3-methylbutoxy)butanamide.
What is the SMILES notation for N-[2-[4-(bromomethyl)anilino]-2-oxoethyl]-3-methyl-3-(3-methylbutoxy)butanamide?
The canonical SMILES for N-[2-[4-(bromomethyl)anilino]-2-oxoethyl]-3-methyl-3-(3-methylbutoxy)butanamide is CC(C)CCOC(C)(C)CC(=O)NCC(=O)Nc1ccc(CBr)cc1.
What is the InChIKey of N-[2-[4-(bromomethyl)anilino]-2-oxoethyl]-3-methyl-3-(3-methylbutoxy)butanamide?
The InChIKey is WGPNGZGOCIMPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN2O3/c1-14(2)9-10-25-19(3,4)11-17(23)21-13-18(24)22-16-7-5-15(12-20)6-8-16/h5-8,14H,9-13H2,1-4H3,(H,21,23)(H,22,24).
What are the key properties of N-[2-[4-(bromomethyl)anilino]-2-oxoethyl]-3-methyl-3-(3-methylbutoxy)butanamide?
N-[2-[4-(bromomethyl)anilino]-2-oxoethyl]-3-methyl-3-(3-methylbutoxy)butanamide has a molecular weight of 413.36 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(bromomethyl)anilino]-2-oxoethyl]-3-methyl-3-(3-methylbutoxy)butanamide is sourced from PubChem (CID 142243952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).