N-[(3-bromocyclobutyl)methyl]-2-(3-methoxyphenyl)-N-methylacetamide

C15H20BrNO2 — CID 80672473

IUPACN-[(3-bromocyclobutyl)methyl]-2-(3-methoxyphenyl)-N-methylacetamide
SMILESCOc1cccc(CC(=O)N(C)CC2CC(Br)C2)c1
InChIInChI=1S/C15H20BrNO2/c1-17(10-12-6-13(16)7-12)15(18)9-11-4-3-5-14(8-11)19-2/h3-5,8,12-13H,6-7,9-10H2,1-2H3
InChIKeyZUTCQNIALBHEIY-UHFFFAOYSA-N
MW326.23 g/mol
LogP2.87
Rot. Bonds5

About N-[(3-bromocyclobutyl)methyl]-2-(3-methoxyphenyl)-N-methylacetamide

N-[(3-bromocyclobutyl)methyl]-2-(3-methoxyphenyl)-N-methylacetamide (PubChem CID 80672473) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is N-[(3-bromocyclobutyl)methyl]-2-(3-methoxyphenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(3-bromocyclobutyl)methyl]-2-(3-methoxyphenyl)-N-methylacetamide
PubChem CID80672473
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC NameN-[(3-bromocyclobutyl)methyl]-2-(3-methoxyphenyl)-N-methylacetamide
SMILESCOc1cccc(CC(=O)N(C)CC2CC(Br)C2)c1
InChIInChI=1S/C15H20BrNO2/c1-17(10-12-6-13(16)7-12)15(18)9-11-4-3-5-14(8-11)19-2/h3-5,8,12-13H,6-7,9-10H2,1-2H3
InChIKeyZUTCQNIALBHEIY-UHFFFAOYSA-N
XLogP2.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromocyclobutyl)methyl]-2-(3-hydroxyphenyl)-N-methylacetamide
CID 80673108
N-[(3-bromocyclobutyl)methyl]-3-methoxy-N-methylbenzamide
CID 80673655
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxyphenyl)-N-methylacetamide
CID 93239749
2-(3-methoxyphenyl)-N-methyl-N-(2-phenoxyethyl)acetamide
CID 78781283
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-(3-methoxyphenyl)-N-methylacetamide
CID 43596031
N-(2-aminocyclohexyl)-2-(3-methoxyphenyl)-N-methylacetamide
CID 102639186
N-(1-hydroxypropan-2-yl)-2-(3-methoxyphenyl)-N-methylacetamide
CID 113337596
N-(cyclobutylmethyl)-2-(3-hydroxyphenyl)-N-methylacetamide
CID 55126003
N-ethyl-2-(3-methoxyphenyl)-N-[[(3S)-oxolan-3-yl]methyl]acetamide
CID 94186811
N,N-bis(2-cyanoethyl)-2-(3-methoxyphenyl)acetamide
CID 51185583
N-[(3-methoxyphenyl)methyl]-N-methylcyclopropanecarboxamide
CID 60630648
N-[(3-bromocyclobutyl)methyl]-3-methoxy-N-methylthiophene-2-carboxamide
CID 81129895

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclobutyl)methyl]-2-(3-methoxyphenyl)-N-methylacetamide?
The IUPAC name of N-[(3-bromocyclobutyl)methyl]-2-(3-methoxyphenyl)-N-methylacetamide (CID 80672473) is N-[(3-bromocyclobutyl)methyl]-2-(3-methoxyphenyl)-N-methylacetamide.
What is the SMILES notation for N-[(3-bromocyclobutyl)methyl]-2-(3-methoxyphenyl)-N-methylacetamide?
The canonical SMILES for N-[(3-bromocyclobutyl)methyl]-2-(3-methoxyphenyl)-N-methylacetamide is COc1cccc(CC(=O)N(C)CC2CC(Br)C2)c1.
What is the InChIKey of N-[(3-bromocyclobutyl)methyl]-2-(3-methoxyphenyl)-N-methylacetamide?
The InChIKey is ZUTCQNIALBHEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-17(10-12-6-13(16)7-12)15(18)9-11-4-3-5-14(8-11)19-2/h3-5,8,12-13H,6-7,9-10H2,1-2H3.
What are the key properties of N-[(3-bromocyclobutyl)methyl]-2-(3-methoxyphenyl)-N-methylacetamide?
N-[(3-bromocyclobutyl)methyl]-2-(3-methoxyphenyl)-N-methylacetamide has a molecular weight of 326.23 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclobutyl)methyl]-2-(3-methoxyphenyl)-N-methylacetamide is sourced from PubChem (CID 80672473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).